1814 lines
179 KiB
Plaintext
1814 lines
179 KiB
Plaintext
main_MD> Reading input file
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read_input> Process type: freezing
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Read_input> Process caloric with a T-change of 25.000000000000000 [K] and a rate of 9.9999999999999992E+022 [K/ns]
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read_input> Input for metadynamics has been read
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read_input> Metadynamics has not been chosen.
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read_input> Reading initial positions fromtoFreeze_55.xyz
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read_input> Finish reading initial positions
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read_input> Validating positions
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read_input> Initializing random number generator
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read_input> Checking program
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read_rgl> START READING FILE ../pot.pot
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read_rgl>> END READING FILE ../pot.pot
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READ_RGL>> atomic speciesAgAg imet1 4 imet2 4
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READ_RGL>> atomic radius 1.4450000999999999 1.4450000999999999
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read_rgl> PARAMETERS SELECTION
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FOR IMET1 :: Ag 4
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ECOH :: 2.9500000000000002 A :: 0.10308871000000000 QSI :: 1.1895434899999999
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p :: 10.850000000000000 q :: 3.1800000000000002
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ATOMIC RADIUS :: 1.4450000999999999
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choice_pot> values:
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frac = 0.12062503764379931 arete = 4.0870774781009569
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choice_pot> mass is== 108.00000000000000 for elem1=
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read_input> ntipo1 = 55 ntipo2 = 0
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read_input> Finish reading input
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main_MD> Allocating global variables
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main_MD> Number of outputs that will be created: 1600
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main_MD> Size of nv and nvoiz: 55 5500
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main_MD> Size of nv and nvoiz: 55 5500
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main_MD> Number of time-steps (npas) = 50000
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main_MD> Number of CVs (num_cv) = 1
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main_MD> Max allowed number of atoms = 2900
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main_MD> Max number of atoms = 55
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main_MD> Consider changing parameter nsiz in module_parameters.f90 for performance
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main_MD> collvar_wanted = F
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main_MD> INPUT AND POTENTIAL FILE READING IS DONE
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main_MD> THERMALIZATION IS STARTING
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init> 2.3317128476643682E-002 -0.11175967530629936 -0.10831892605322947 initial drift of cluster / NP1 for coalescence
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init> 0.37129816737594412 0.35681608458227732 0.33797269700575039 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 3.5963259085648441E-003
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preparo> IN BIGVOI : LIMIT 1.2247448652052084 1.2247448652052084 1.2247448652052084
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preparo> END t=0 TIME STEP
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -0.06435 1.47874 -4.55912
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force_rgl> df(natom) -1.91375 -2.00516 -1.91543
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preparo> THERMALIZATION PROCESS AT 1123.4888526558648
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -120.93991193104338 7.9194526216924483 -128.85936455273583 6.1518202325755911E-004
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preparo> END THERMALISATION ON NPAST DEFINE IN PARACLUSTER MODULE
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main_MD> Time-loop is starting for freezing
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main_MD> Now the computation of EXECUTION TIME starts
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main_MD> Running from loop 1 to 32
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FREEZING PROCESS: loop number 1 T-loop= 1097.0000000000000
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main_MD> interactions number 1 at Temperature= 1097.0000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 1.76700 -1.23241 2.25039
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force_rgl> df(natom) 0.49138 -0.27074 1.17353
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5.0000 -129.56349 -122.70704 6.85645 2.80124 -121.73717 1094.29439
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10.0000 -128.79358 -119.39581 9.39778 2.88629 -120.50725 1142.14987
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15.0000 -127.91571 -119.67022 8.24549 2.95708 -119.48339 1190.67828
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20.0000 -129.19685 -121.41282 7.78403 2.87542 -120.66442 1105.85941
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25.0000 -131.02612 -122.73105 8.29507 2.75597 -122.39193 1050.65062
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30.0000 -128.82678 -122.08057 6.74620 2.73434 -122.70477 1023.30359
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35.0000 -130.46669 -121.28416 9.18253 2.80045 -121.74866 1063.06648
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40.0000 -127.24368 -119.35349 7.89019 2.87976 -120.60162 1135.27809
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45.0000 -129.43843 -120.78856 8.64987 2.92983 -119.87745 1179.91571
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50.0000 -130.05023 -120.93923 9.11100 2.82741 -121.35871 1107.35810
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55.0000 -130.05132 -121.36662 8.68470 2.83241 -121.28635 1104.79506
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60.0000 -130.50492 -122.76078 7.74414 2.79047 -121.89293 1097.94026
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65.0000 -129.35383 -122.61858 6.73525 2.72193 -122.88420 985.22621
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70.0000 -129.20343 -121.63319 7.57023 2.73016 -122.76525 1003.31139
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75.0000 -129.50083 -121.57666 7.92417 2.76410 -122.27433 1045.01347
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80.0000 -129.46820 -121.04268 8.42552 2.77510 -122.11526 1085.08511
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85.0000 -129.39783 -120.83690 8.56092 2.83988 -121.17838 1095.67837
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90.0000 -128.53984 -120.13392 8.40592 2.86322 -120.84087 1133.31174
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95.0000 -128.74254 -120.19588 8.54666 2.87145 -120.72184 1173.40551
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100.0000 -129.15582 -120.40013 8.75569 2.88985 -120.45572 1166.42385
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105.0000 -128.60837 -120.04744 8.56094 2.89705 -120.35155 1160.09433
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110.0000 -127.34559 -118.62491 8.72068 2.99716 -118.90376 1169.42340
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115.0000 -127.33670 -119.90048 7.43621 2.92682 -119.92101 1175.07008
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120.0000 -128.31420 -121.24671 7.06748 2.87337 -120.69408 1107.96962
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125.0000 -129.37374 -121.88405 7.48969 2.80480 -121.68566 1064.46860
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130.0000 -128.75360 -121.45455 7.29905 2.80170 -121.73052 1091.74234
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135.0000 -128.43263 -119.57310 8.85952 2.86428 -120.82551 1109.22070
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140.0000 -127.29395 -119.46230 7.83164 2.89688 -120.35402 1156.43226
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145.0000 -128.56293 -119.17266 9.39027 2.97549 -119.21711 1207.41210
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150.0000 -127.33174 -119.92252 7.40922 2.98326 -119.10477 1205.17776
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155.0000 -129.93041 -122.64983 7.28058 2.86091 -120.87428 1093.11714
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160.0000 -129.77198 -122.26493 7.50705 2.74227 -122.59007 1029.66193
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165.0000 -128.88314 -120.78015 8.10300 2.78739 -121.93746 1064.16613
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170.0000 -129.68593 -123.18588 6.50005 2.76854 -122.21013 1047.01312
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175.0000 -129.13321 -122.27918 6.85403 2.69188 -123.31888 991.85410
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180.0000 -127.81380 -119.40270 8.41110 2.82213 -121.43510 1106.22046
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185.0000 -128.73731 -120.45332 8.28399 2.98541 -119.07366 1199.35450
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190.0000 -127.62955 -119.43227 8.19728 2.97955 -119.15839 1199.36401
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195.0000 -128.96625 -120.68131 8.28494 2.90707 -120.20660 1125.24119
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200.0000 -125.96325 -118.09455 7.86870 3.00300 -118.81926 1245.95536
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205.0000 -128.43517 -120.04974 8.38543 2.98956 -119.01369 1211.26345
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210.0000 -127.12690 -118.85223 8.27467 2.97170 -119.27191 1201.14247
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215.0000 -129.08015 -120.93615 8.14400 2.92290 -119.97776 1168.49877
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220.0000 -130.66693 -121.74195 8.92498 2.76503 -122.26087 1075.49820
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225.0000 -128.66715 -121.16929 7.49786 2.87883 -120.61500 1128.92046
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230.0000 -127.68507 -119.66373 8.02135 2.82890 -121.33717 1075.18173
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235.0000 -129.65690 -122.32275 7.33416 2.84325 -121.12959 1069.60700
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240.0000 -128.52770 -121.61970 6.90800 2.84091 -121.16348 1092.94205
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245.0000 -128.82809 -121.33115 7.49695 2.78047 -122.03753 1060.66288
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250.0000 -127.35822 -118.93487 8.42334 2.87871 -120.61684 1111.51846
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FREEZING PROCESS: loop number 2 T-loop= 1072.0000000000000
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main_MD> interactions number 2 at Temperature= 1072.0000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 4.23417 3.87069 -3.12787
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force_rgl> df(natom) 0.26940 2.35835 8.00869
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255.0000 -128.62373 -121.76817 6.85556 2.92821 -119.90094 1159.48743
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260.0000 -130.60181 -122.54502 8.05679 2.83088 -121.30854 1089.92512
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265.0000 -128.75032 -120.81887 7.93144 2.83720 -121.21709 1113.55847
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270.0000 -128.70896 -121.24076 7.46820 2.80885 -121.62714 1052.46436
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275.0000 -129.77695 -120.77159 9.00537 2.90679 -120.21077 1143.22223
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280.0000 -129.47759 -121.78452 7.69307 2.76518 -122.25876 1036.92561
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285.0000 -130.10342 -122.84056 7.26286 2.77130 -122.17024 1010.55574
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290.0000 -130.31101 -123.18239 7.12861 2.63575 -124.13064 977.50561
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295.0000 -129.06353 -121.45494 7.60859 2.77484 -122.11896 1059.59648
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300.0000 -130.11341 -121.42006 8.69335 2.83317 -121.27538 1070.41919
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305.0000 -130.00693 -122.49601 7.51093 2.83424 -121.25993 1093.59559
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310.0000 -129.57398 -121.58459 7.98938 2.75613 -122.38961 1070.20722
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315.0000 -128.55479 -120.79249 7.76230 2.86015 -120.88529 1076.70320
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320.0000 -128.96385 -119.77798 9.18587 2.89351 -120.40281 1123.22994
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325.0000 -128.06484 -120.58918 7.47565 2.90059 -120.30043 1148.30685
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330.0000 -130.77323 -121.93882 8.83441 2.81178 -121.58483 1080.72859
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335.0000 -130.56804 -123.05569 7.51235 2.77616 -122.09994 1045.15677
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340.0000 -129.91267 -121.92648 7.98618 2.77305 -122.14484 1058.78743
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345.0000 -130.86927 -123.98492 6.88434 2.81153 -121.58842 1112.51719
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350.0000 -129.47823 -122.40490 7.07334 2.64841 -123.94747 962.50342
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355.0000 -129.82505 -122.14152 7.68353 2.74253 -122.58631 1029.62031
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360.0000 -129.74938 -122.55147 7.19791 2.74322 -122.57637 1027.71223
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365.0000 -130.06335 -122.57252 7.49083 2.81493 -121.53917 1091.76437
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370.0000 -129.37717 -121.56082 7.81635 2.73970 -122.62721 1019.23112
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375.0000 -129.16611 -121.43344 7.73268 2.85520 -120.95675 1173.02668
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380.0000 -127.85007 -120.93332 6.91676 2.89797 -120.33822 1142.57464
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385.0000 -128.05828 -120.57350 7.48478 2.84785 -121.06307 1085.40844
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390.0000 -127.68188 -119.96879 7.71309 2.91204 -120.13480 1148.56748
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395.0000 -128.89256 -120.65317 8.23939 2.90050 -120.30166 1152.82288
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400.0000 -128.87197 -120.38692 8.48505 2.80035 -121.75004 1101.55422
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405.0000 -125.95190 -117.45602 8.49588 2.97519 -119.22146 1178.01844
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410.0000 -128.21525 -118.54637 9.66888 3.10878 -117.28940 1311.06808
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415.0000 -128.59436 -120.58134 8.01301 2.94770 -119.61902 1163.30042
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420.0000 -128.79213 -121.85771 6.93441 2.87429 -120.68071 1128.77274
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425.0000 -128.03978 -119.95558 8.08419 2.85169 -121.00760 1126.13515
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430.0000 -128.82853 -120.76065 8.06787 2.91168 -120.13992 1133.82285
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435.0000 -129.01372 -122.08241 6.93131 2.84250 -121.14043 1121.60015
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440.0000 -128.07578 -119.59332 8.48246 2.87004 -120.74221 1170.15627
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445.0000 -130.19797 -122.58819 7.60979 2.78577 -121.96095 1061.11160
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450.0000 -129.64833 -120.91210 8.73623 2.85882 -120.90444 1083.57550
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455.0000 -128.82994 -120.85115 7.97879 2.80403 -121.69690 1093.70528
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460.0000 -130.44209 -123.05266 7.38943 2.78040 -122.03867 1053.05765
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465.0000 -129.02352 -122.69668 6.32684 2.70362 -123.14909 995.70889
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470.0000 -130.70436 -121.96095 8.74341 2.68652 -123.39639 982.10037
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475.0000 -129.93947 -121.66547 8.27400 2.78913 -121.91233 1081.36995
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480.0000 -130.97552 -123.36957 7.60594 2.71282 -123.01605 1012.69103
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485.0000 -130.19204 -123.76943 6.42261 2.61568 -124.42086 975.99269
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490.0000 -130.69917 -122.89622 7.80295 2.77950 -122.05167 1066.60227
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495.0000 -128.03063 -122.41275 5.61788 2.77137 -122.16916 1057.74456
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500.0000 -129.53797 -121.77064 7.76733 2.79852 -121.77648 1086.41522
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FREEZING PROCESS: loop number 3 T-loop= 1047.0000000000000
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main_MD> interactions number 3 at Temperature= 1047.0000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 0.99359 -0.96520 -1.41832
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force_rgl> df(natom) -3.10545 2.98632 1.51102
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505.0000 -130.04458 -122.03334 8.01123 2.77548 -122.10975 1056.23451
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510.0000 -130.52050 -122.19315 8.32735 2.83007 -121.32033 1080.21894
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515.0000 -129.78451 -121.63392 8.15059 2.72984 -122.76978 1089.47597
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520.0000 -128.20164 -119.93007 8.27157 2.93531 -119.79820 1193.44837
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525.0000 -129.78382 -123.01240 6.77142 2.81478 -121.54145 1065.23800
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530.0000 -131.56661 -124.40190 7.16470 2.70521 -123.12597 989.51682
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535.0000 -131.23456 -124.12892 7.10564 2.62234 -124.32460 982.71820
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540.0000 -129.01747 -122.21788 6.79960 2.76904 -122.20290 1028.16860
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545.0000 -130.93167 -123.23201 7.69966 2.71272 -123.01748 986.41253
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550.0000 -129.53566 -121.29717 8.23850 2.77722 -122.08464 1078.47628
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555.0000 -130.42120 -122.86959 7.55162 2.76862 -122.20897 1059.37377
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560.0000 -128.26932 -120.56779 7.70153 2.80919 -121.62224 1108.19647
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|
565.0000 -130.07468 -123.23453 6.84015 2.77900 -122.05889 1019.29549
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|
570.0000 -127.82298 -120.63961 7.18337 2.81713 -121.50748 1074.21081
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|
575.0000 -125.99571 -118.20369 7.79202 2.98355 -119.10058 1170.78617
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580.0000 -128.37273 -120.33039 8.04234 3.00202 -118.83341 1224.78275
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|
585.0000 -130.32043 -121.86883 8.45160 2.89398 -120.39592 1114.93618
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|
590.0000 -130.19106 -121.96567 8.22539 2.78132 -122.02530 1072.15713
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|
595.0000 -131.07563 -123.17382 7.90182 2.77399 -122.13125 1076.31799
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|
600.0000 -128.09516 -121.08233 7.01283 2.78028 -122.04031 1084.07728
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|
605.0000 -129.95561 -121.24814 8.70747 2.85066 -121.02253 1147.78919
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|
610.0000 -128.98369 -122.85062 6.13307 2.79731 -121.79408 1101.27595
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|
615.0000 -129.43438 -121.71425 7.72013 2.70283 -123.16043 1002.27459
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|
620.0000 -130.38507 -121.74347 8.64160 2.78770 -121.93299 1052.48030
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|
625.0000 -129.88094 -122.76207 7.11887 2.77258 -122.15172 1065.74898
|
|
630.0000 -130.64444 -123.27397 7.37047 2.72676 -122.81439 984.05331
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|
635.0000 -128.70580 -121.82965 6.87615 2.73677 -122.66960 964.87997
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|
640.0000 -128.21728 -121.37497 6.84231 2.75790 -122.36407 1015.45227
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|
645.0000 -128.41113 -120.87394 7.53720 2.88781 -120.48520 1143.80681
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|
650.0000 -130.16639 -122.93908 7.22731 2.74398 -122.56533 1006.67452
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655.0000 -129.69316 -120.92122 8.77194 2.79916 -121.76736 1080.41920
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|
660.0000 -131.27884 -124.52986 6.74898 2.71915 -122.92437 1039.92588
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|
665.0000 -132.37234 -124.38662 7.98572 2.61108 -124.48743 962.85496
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|
670.0000 -130.17292 -123.42830 6.74461 2.67040 -123.62950 1030.32551
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|
675.0000 -130.21283 -123.93255 6.28028 2.70612 -123.11288 1034.73967
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|
680.0000 -130.16998 -123.89206 6.27793 2.70367 -123.14832 995.90458
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|
685.0000 -131.40911 -124.20490 7.20421 2.67757 -123.52578 967.38376
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|
690.0000 -130.82638 -122.33519 8.49119 2.65937 -123.78893 959.39692
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|
695.0000 -131.06703 -122.46333 8.60370 2.75180 -122.45227 1013.44824
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|
700.0000 -130.39340 -122.56920 7.82420 2.77882 -122.06153 1066.99204
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|
705.0000 -130.90244 -124.24371 6.65873 2.72096 -122.89828 1007.92642
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|
710.0000 -129.38398 -121.22469 8.15929 2.70877 -123.07453 978.06150
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|
715.0000 -129.71154 -120.78156 8.92997 2.81219 -121.57879 1068.62629
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|
720.0000 -129.63167 -122.84451 6.78716 2.77794 -122.07416 1050.16518
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|
725.0000 -129.77826 -121.91731 7.86095 2.76063 -122.32456 983.09930
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|
730.0000 -128.89016 -122.45585 6.43430 2.70884 -123.07350 1020.33130
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|
735.0000 -129.68025 -123.63018 6.05008 2.73681 -122.66899 1000.80042
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740.0000 -129.34919 -121.72093 7.62825 2.76853 -122.21032 1043.74093
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745.0000 -130.79427 -123.77516 7.01911 2.75651 -122.38412 1040.18483
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|
750.0000 -130.11200 -122.66950 7.44250 2.64756 -123.95980 943.06770
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FREEZING PROCESS: loop number 4 T-loop= 1022.0000000000000
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main_MD> interactions number 4 at Temperature= 1022.0000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 3.30252 1.12488 4.33407
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|
force_rgl> df(natom) -1.35634 -2.17883 0.41754
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|
755.0000 -130.35894 -123.91631 6.44262 2.67753 -123.52632 977.15849
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|
760.0000 -130.51699 -122.68758 7.82941 2.69715 -123.24258 1006.91921
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|
765.0000 -131.31245 -124.04819 7.26427 2.70689 -123.10176 1007.59357
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|
770.0000 -128.17129 -121.97280 6.19849 2.73846 -122.64512 992.16907
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|
775.0000 -130.03422 -124.55374 5.48048 2.74782 -122.50973 1000.42935
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|
780.0000 -130.26776 -123.99150 6.27625 2.63762 -124.10358 952.88523
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|
785.0000 -128.78790 -122.17188 6.61602 2.70393 -123.14458 976.34881
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|
790.0000 -130.07743 -123.49217 6.58526 2.74666 -122.52652 1062.21369
|
|
795.0000 -131.04099 -124.42721 6.61378 2.61190 -124.47560 941.76786
|
|
800.0000 -129.20917 -121.25525 7.95392 2.75744 -122.37061 1093.57466
|
|
805.0000 -128.57953 -121.08997 7.48956 2.81909 -121.47900 1073.01217
|
|
810.0000 -127.65573 -120.13418 7.52156 2.87625 -120.65234 1120.78963
|
|
815.0000 -130.36519 -123.17900 7.18619 2.75471 -122.41018 1038.26433
|
|
820.0000 -130.55885 -123.80985 6.74900 2.74974 -122.48203 1007.07198
|
|
825.0000 -131.27381 -123.03315 8.24067 2.67064 -123.62601 1005.37431
|
|
830.0000 -129.35755 -120.64453 8.71302 2.84011 -121.17512 1116.73358
|
|
835.0000 -129.94873 -122.10321 7.84552 2.84341 -121.12735 1122.25362
|
|
840.0000 -131.83233 -125.99472 5.83761 2.65130 -123.90575 952.94062
|
|
845.0000 -131.03484 -125.18198 5.85286 2.53280 -125.61949 869.54864
|
|
850.0000 -131.99368 -124.70942 7.28427 2.63408 -124.15480 941.75532
|
|
855.0000 -132.70683 -126.27797 6.42886 2.56110 -125.21026 889.53529
|
|
860.0000 -132.30001 -124.52761 7.77240 2.47900 -126.39765 836.93496
|
|
865.0000 -132.66022 -125.66223 6.99799 2.56884 -125.09823 931.43614
|
|
870.0000 -129.96704 -122.24428 7.72276 2.63786 -124.10015 975.62242
|
|
875.0000 -128.99635 -122.88924 6.10710 2.74414 -122.56306 1021.66886
|
|
880.0000 -128.71326 -122.10957 6.60368 2.73483 -122.69769 1013.74049
|
|
885.0000 -128.71098 -119.52108 9.18991 2.83905 -121.19036 1083.28026
|
|
890.0000 -128.71593 -121.08084 7.63509 2.88854 -120.47468 1151.76252
|
|
895.0000 -128.70595 -119.80034 8.90561 2.87367 -120.68965 1135.68051
|
|
900.0000 -129.22855 -121.09272 8.13583 2.92573 -119.93685 1141.37647
|
|
905.0000 -131.76588 -124.28786 7.47802 2.74020 -122.61994 1047.54685
|
|
910.0000 -130.23237 -122.44256 7.78982 2.68936 -123.35522 994.19084
|
|
915.0000 -131.67503 -123.96226 7.71276 2.72244 -122.87679 1009.34350
|
|
920.0000 -131.37067 -124.61436 6.75631 2.64189 -124.04176 942.78063
|
|
925.0000 -131.72364 -125.18728 6.53636 2.52557 -125.72412 873.42650
|
|
930.0000 -130.84682 -124.57032 6.27650 2.63120 -124.19637 954.48427
|
|
935.0000 -129.64786 -121.91415 7.73371 2.71268 -123.01803 1011.42556
|
|
940.0000 -130.41186 -123.79491 6.61695 2.71186 -123.02988 1014.79654
|
|
945.0000 -130.39371 -124.41172 5.98199 2.68140 -123.47045 1010.36453
|
|
950.0000 -129.94782 -122.90178 7.04604 2.68218 -123.45906 981.52044
|
|
955.0000 -129.01403 -122.53106 6.48297 2.72703 -122.81053 994.02093
|
|
960.0000 -129.13342 -121.72417 7.40925 2.80661 -121.65952 1054.18134
|
|
965.0000 -130.18073 -122.71614 7.46459 2.74645 -122.52954 1000.15279
|
|
970.0000 -130.07636 -123.88477 6.19158 2.69395 -123.28892 985.37683
|
|
975.0000 -131.23102 -124.16135 7.06967 2.65086 -123.91212 981.37722
|
|
980.0000 -128.27180 -119.58590 8.68590 2.76522 -122.25816 1080.22830
|
|
985.0000 -130.94281 -122.62027 8.32254 2.77591 -122.10362 1070.07785
|
|
990.0000 -130.35800 -123.40090 6.95710 2.73871 -122.64152 1047.01234
|
|
995.0000 -130.24916 -122.84453 7.40462 2.66614 -123.69104 966.85290
|
|
1000.0000 -130.02107 -121.86062 8.16045 2.80902 -121.62469 1098.53573
|
|
FREEZING PROCESS: loop number 5 T-loop= 997.00000000000000
|
|
main_MD> interactions number 5 at Temperature= 997.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.72801 1.50165 0.27103
|
|
force_rgl> df(natom) 5.10359 0.13739 -0.27408
|
|
1005.0000 -129.61113 -122.16428 7.44685 2.79090 -121.88673 1058.09878
|
|
1010.0000 -128.24364 -121.32303 6.92061 2.76291 -122.29153 1051.84694
|
|
1015.0000 -132.37986 -125.48983 6.89003 2.68948 -123.35352 1010.94919
|
|
1020.0000 -131.11392 -124.45215 6.66177 2.59163 -124.76870 919.22259
|
|
1025.0000 -130.32581 -123.96416 6.36165 2.69449 -123.28110 996.78881
|
|
1030.0000 -130.83494 -123.19378 7.64115 2.65127 -123.90609 964.81917
|
|
1035.0000 -131.51495 -123.77258 7.74236 2.77088 -122.17633 1033.46703
|
|
1040.0000 -132.09320 -125.35680 6.73640 2.56741 -125.11902 916.64036
|
|
1045.0000 -130.73320 -124.59523 6.13798 2.60151 -124.62586 899.34111
|
|
1050.0000 -131.41947 -124.50410 6.91537 2.62255 -124.32154 906.75435
|
|
1055.0000 -130.45382 -124.48354 5.97028 2.60998 -124.50331 933.52892
|
|
1060.0000 -132.66338 -123.98115 8.68223 2.61763 -124.39262 954.61480
|
|
1065.0000 -130.59937 -123.52057 7.07881 2.67675 -123.53761 1003.03904
|
|
1070.0000 -129.18059 -121.96529 7.21530 2.67358 -123.58346 989.94895
|
|
1075.0000 -129.53806 -121.75344 7.78462 2.76196 -122.30529 1082.61175
|
|
1080.0000 -129.96034 -121.61112 8.34922 2.79577 -121.81632 1073.87060
|
|
1085.0000 -128.94109 -121.64429 7.29680 2.81239 -121.57594 1127.03263
|
|
1090.0000 -129.84940 -122.39182 7.45758 2.79407 -121.84086 1110.73130
|
|
1095.0000 -131.23319 -124.27447 6.95873 2.68244 -123.45534 985.46879
|
|
1100.0000 -130.24170 -123.75181 6.48988 2.66654 -123.68528 991.34520
|
|
1105.0000 -129.92348 -122.62183 7.30166 2.71247 -123.02110 972.33405
|
|
1110.0000 -130.65446 -123.55943 7.09503 2.69310 -123.30121 993.30593
|
|
1115.0000 -132.10435 -125.63000 6.47436 2.60469 -124.57978 932.21957
|
|
1120.0000 -131.78343 -125.29393 6.48950 2.52426 -125.74309 871.92734
|
|
1125.0000 -128.84210 -122.93516 5.90694 2.64504 -123.99631 929.23157
|
|
1130.0000 -131.78559 -124.02309 7.76251 2.67851 -123.51212 966.30569
|
|
1135.0000 -132.06312 -125.27598 6.78714 2.59657 -124.69728 945.24803
|
|
1140.0000 -131.37561 -125.04297 6.33264 2.56414 -125.16630 897.77086
|
|
1145.0000 -129.82800 -124.34960 5.47840 2.63843 -124.09180 958.24727
|
|
1150.0000 -129.08574 -122.65824 6.42750 2.66305 -123.73579 933.67430
|
|
1155.0000 -132.07062 -125.08311 6.98750 2.64972 -123.92864 979.33143
|
|
1160.0000 -131.81389 -125.93693 5.87696 2.58874 -124.81051 935.68751
|
|
1165.0000 -132.14618 -126.11405 6.03213 2.53460 -125.59348 861.17523
|
|
1170.0000 -131.64775 -124.93283 6.71492 2.57249 -125.04546 927.35241
|
|
1175.0000 -129.57223 -122.51366 7.05857 2.67898 -123.50543 1002.24503
|
|
1180.0000 -128.55969 -121.31930 7.24039 2.83685 -121.22225 1081.65165
|
|
1185.0000 -130.48033 -122.74663 7.73370 2.75883 -122.35054 1040.31600
|
|
1190.0000 -129.07288 -120.92504 8.14784 2.80897 -121.62542 1090.27850
|
|
1195.0000 -130.96515 -123.91414 7.05101 2.80454 -121.68953 1074.85530
|
|
1200.0000 -130.69616 -125.08150 5.61466 2.59493 -124.72101 948.98089
|
|
1205.0000 -130.27376 -123.82752 6.44624 2.61601 -124.41609 925.20453
|
|
1210.0000 -129.35868 -122.57258 6.78610 2.74014 -122.62083 1010.94552
|
|
1215.0000 -129.78394 -122.31121 7.47273 2.68301 -123.44714 992.17265
|
|
1220.0000 -130.52177 -124.46856 6.05321 2.72112 -122.89588 1007.88901
|
|
1225.0000 -131.01805 -123.21628 7.80178 2.63250 -124.17763 975.61631
|
|
1230.0000 -128.37493 -120.97826 7.39666 2.78588 -121.95929 1073.86981
|
|
1235.0000 -129.40822 -122.08323 7.32499 2.78978 -121.90291 1054.96009
|
|
1240.0000 -130.97448 -124.19923 6.77525 2.68967 -123.35073 991.81592
|
|
1245.0000 -130.89751 -123.95316 6.94435 2.62967 -124.21848 948.45554
|
|
1250.0000 -131.53531 -123.95848 7.57683 2.63857 -124.08987 968.36203
|
|
FREEZING PROCESS: loop number 6 T-loop= 972.00000000000000
|
|
main_MD> interactions number 6 at Temperature= 972.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 4.36962 0.67464 0.96688
|
|
force_rgl> df(natom) 0.81584 0.42577 1.33868
|
|
1255.0000 -131.25168 -124.95292 6.29876 2.61072 -124.49267 957.00971
|
|
1260.0000 -130.34547 -123.90700 6.43847 2.59602 -124.70516 935.02349
|
|
1265.0000 -131.27504 -124.74072 6.53433 2.63256 -124.17670 969.73467
|
|
1270.0000 -130.46237 -123.54553 6.91684 2.61047 -124.49626 943.72326
|
|
1275.0000 -129.69843 -123.92547 5.77296 2.64225 -124.03665 953.61816
|
|
1280.0000 -130.63119 -123.89327 6.73792 2.63604 -124.12635 956.14611
|
|
1285.0000 -130.67869 -123.41572 7.26297 2.65163 -123.90092 967.05588
|
|
1290.0000 -130.42950 -123.08491 7.34459 2.72717 -122.80844 1015.76857
|
|
1295.0000 -130.90940 -124.08500 6.82440 2.66441 -123.71618 954.98003
|
|
1300.0000 -130.76064 -122.91034 7.85030 2.66446 -123.71535 949.72458
|
|
1305.0000 -129.99619 -123.64310 6.35309 2.71397 -122.99939 1048.97594
|
|
1310.0000 -131.53535 -125.38428 6.15107 2.55162 -125.34728 868.70634
|
|
1315.0000 -129.27585 -123.49713 5.77871 2.65142 -123.90397 943.97937
|
|
1320.0000 -131.10000 -125.05480 6.04520 2.64178 -124.04337 948.27890
|
|
1325.0000 -131.12539 -124.73857 6.38682 2.63201 -124.18465 935.81339
|
|
1330.0000 -132.03540 -125.55219 6.48321 2.55270 -125.33172 880.80663
|
|
1335.0000 -131.24473 -125.44770 5.79703 2.52506 -125.73143 884.25251
|
|
1340.0000 -130.55138 -124.12266 6.42872 2.57651 -124.98738 891.92923
|
|
1345.0000 -131.78901 -126.21969 5.56932 2.53502 -125.58737 863.67099
|
|
1350.0000 -132.62208 -127.48910 5.13298 2.46814 -126.55467 810.40741
|
|
1355.0000 -132.86830 -125.76080 7.10750 2.43409 -127.04714 823.03060
|
|
1360.0000 -131.25039 -125.42811 5.82228 2.57912 -124.94958 907.91031
|
|
1365.0000 -132.64332 -125.93703 6.70629 2.47576 -126.44443 851.75124
|
|
1370.0000 -131.03044 -123.81528 7.21515 2.54936 -125.38005 913.29027
|
|
1375.0000 -131.10968 -123.86710 7.24259 2.66980 -123.63814 967.12115
|
|
1380.0000 -130.51375 -124.12451 6.38924 2.62893 -124.22923 984.23501
|
|
1385.0000 -129.64196 -123.28108 6.36088 2.66639 -123.68744 998.70550
|
|
1390.0000 -130.76734 -123.90290 6.86444 2.65808 -123.80762 1024.23768
|
|
1395.0000 -131.29907 -123.73485 7.56422 2.69351 -123.29529 999.36224
|
|
1400.0000 -130.80276 -124.16497 6.63779 2.67716 -123.53172 1010.10781
|
|
1405.0000 -130.78238 -123.61708 7.16530 2.75447 -122.41368 1036.09894
|
|
1410.0000 -130.63103 -123.61078 7.02024 2.64168 -124.04489 945.53042
|
|
1415.0000 -130.47798 -122.11584 8.36214 2.70467 -123.13387 1007.48910
|
|
1420.0000 -129.66972 -122.49571 7.17401 2.76049 -122.32657 1043.56119
|
|
1425.0000 -129.97453 -122.48101 7.49352 2.74222 -122.59082 1037.38554
|
|
1430.0000 -130.57646 -123.67934 6.89712 2.78156 -122.02183 1065.96767
|
|
1435.0000 -131.20738 -124.55982 6.64755 2.65960 -123.78569 946.03280
|
|
1440.0000 -132.16512 -124.16544 7.99967 2.64142 -124.04862 973.72610
|
|
1445.0000 -130.89551 -123.93248 6.96303 2.65953 -123.78662 983.16963
|
|
1450.0000 -130.65339 -124.73247 5.92092 2.61607 -124.41520 932.55781
|
|
1455.0000 -129.58204 -123.36806 6.21398 2.60573 -124.56479 921.20101
|
|
1460.0000 -132.80584 -124.24077 8.56507 2.67368 -123.58202 956.50582
|
|
1465.0000 -130.42021 -123.22993 7.19028 2.64353 -124.01803 946.84954
|
|
1470.0000 -129.48883 -122.94522 6.54360 2.72323 -122.86546 1013.30351
|
|
1475.0000 -130.40746 -123.90448 6.50298 2.69507 -123.27263 997.71820
|
|
1480.0000 -131.88419 -125.23361 6.65058 2.60253 -124.61100 916.97922
|
|
1485.0000 -132.62277 -126.70420 5.91857 2.55036 -125.36557 880.07588
|
|
1490.0000 -130.00572 -123.42557 6.58015 2.59424 -124.73089 923.54833
|
|
1495.0000 -127.70474 -120.70692 6.99782 2.71138 -123.03683 944.33599
|
|
1500.0000 -127.99327 -120.62050 7.37277 2.92449 -119.95477 1156.98289
|
|
FREEZING PROCESS: loop number 7 T-loop= 947.00000000000000
|
|
main_MD> interactions number 7 at Temperature= 947.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.90613 1.02245 0.60280
|
|
force_rgl> df(natom) 3.74038 -0.18858 0.77194
|
|
1505.0000 -131.04981 -124.63089 6.41892 2.73777 -122.65508 999.89208
|
|
1510.0000 -131.92348 -125.07149 6.85198 2.60810 -124.53052 911.07834
|
|
1515.0000 -132.26673 -125.27487 6.99186 2.58187 -124.90987 915.51289
|
|
1520.0000 -131.73264 -124.53410 7.19854 2.60240 -124.61293 903.17870
|
|
1525.0000 -130.69199 -124.20370 6.48829 2.57926 -124.94763 919.56137
|
|
1530.0000 -132.44425 -124.35327 8.09098 2.62232 -124.32488 969.58516
|
|
1535.0000 -132.67666 -126.37919 6.29747 2.54670 -125.41850 892.25244
|
|
1540.0000 -132.79117 -126.95555 5.83562 2.44268 -126.92282 811.34132
|
|
1545.0000 -132.67882 -126.69267 5.98615 2.45336 -126.76847 847.77870
|
|
1550.0000 -131.11262 -124.49699 6.61563 2.51424 -125.88799 855.88145
|
|
1555.0000 -130.80714 -123.39879 7.40835 2.62231 -124.32495 936.69802
|
|
1560.0000 -130.31019 -123.84260 6.46759 2.66810 -123.66277 970.44690
|
|
1565.0000 -131.79058 -125.46062 6.32996 2.66628 -123.68910 974.02224
|
|
1570.0000 -131.28082 -125.79080 5.49002 2.57909 -124.94998 948.59637
|
|
1575.0000 -131.14860 -124.06027 7.08833 2.59463 -124.72535 935.23669
|
|
1580.0000 -131.46050 -124.76495 6.69555 2.64550 -123.98962 999.08600
|
|
1585.0000 -131.76025 -124.10739 7.65286 2.62628 -124.26763 956.33505
|
|
1590.0000 -132.08152 -126.53554 5.54598 2.52745 -125.69691 866.69747
|
|
1595.0000 -130.71811 -124.99034 5.72778 2.54258 -125.47801 890.15281
|
|
1600.0000 -131.25520 -125.20163 6.05357 2.58230 -124.90364 902.04593
|
|
1605.0000 -130.30288 -122.88339 7.41949 2.65589 -123.83935 932.92652
|
|
1610.0000 -129.86813 -124.03717 5.83096 2.64728 -123.96391 967.11789
|
|
1615.0000 -129.58771 -123.04783 6.53989 2.64369 -124.01571 935.91649
|
|
1620.0000 -129.60587 -122.08767 7.51821 2.78851 -121.92130 1070.96973
|
|
1625.0000 -129.57634 -122.78209 6.79425 2.79621 -121.80996 1053.37736
|
|
1630.0000 -129.97821 -123.98261 5.99560 2.72716 -122.80856 1017.51915
|
|
1635.0000 -130.15633 -124.42339 5.73294 2.63356 -124.16224 951.60586
|
|
1640.0000 -129.51747 -122.12890 7.38857 2.71571 -122.97423 1004.70473
|
|
1645.0000 -129.57197 -123.57179 6.00019 2.70160 -123.17819 989.08354
|
|
1650.0000 -131.22687 -124.74795 6.47892 2.65626 -123.83403 950.07864
|
|
1655.0000 -130.28298 -124.23577 6.04722 2.60458 -124.58135 912.60066
|
|
1660.0000 -129.60988 -123.13027 6.47961 2.66098 -123.76577 952.49247
|
|
1665.0000 -130.42229 -123.13632 7.28596 2.66848 -123.65719 968.97597
|
|
1670.0000 -131.13195 -123.54755 7.58440 2.67724 -123.53060 987.30706
|
|
1675.0000 -129.69651 -122.99289 6.70361 2.68841 -123.36907 985.65157
|
|
1680.0000 -131.37546 -124.10200 7.27346 2.64313 -124.02390 932.82107
|
|
1685.0000 -131.32844 -122.75384 8.57460 2.64230 -124.03592 971.78750
|
|
1690.0000 -130.18878 -123.88210 6.30668 2.66299 -123.73659 980.73227
|
|
1695.0000 -132.08136 -125.22801 6.85336 2.57389 -125.02528 903.24115
|
|
1700.0000 -131.46057 -125.28745 6.17312 2.59137 -124.77239 895.78222
|
|
1705.0000 -130.77183 -123.58612 7.18571 2.63660 -124.11830 945.85078
|
|
1710.0000 -132.68281 -125.98486 6.69795 2.60236 -124.61345 935.02380
|
|
1715.0000 -132.18557 -125.21128 6.97429 2.58731 -124.83120 902.12968
|
|
1720.0000 -132.03399 -124.92574 7.10825 2.57303 -125.03766 881.75442
|
|
1725.0000 -130.68536 -125.42027 5.26509 2.61209 -124.47283 948.29009
|
|
1730.0000 -132.53823 -124.97531 7.56292 2.62080 -124.34686 933.57643
|
|
1735.0000 -129.58189 -123.37606 6.20583 2.62636 -124.26643 949.54501
|
|
1740.0000 -130.40184 -123.20409 7.19775 2.70379 -123.14661 977.78135
|
|
1745.0000 -131.15487 -125.03175 6.12312 2.63816 -124.09574 949.52292
|
|
1750.0000 -132.20675 -125.37881 6.82794 2.48259 -126.34574 845.80199
|
|
FREEZING PROCESS: loop number 8 T-loop= 922.00000000000000
|
|
main_MD> interactions number 8 at Temperature= 922.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.22902 0.57629 -2.01819
|
|
force_rgl> df(natom) -2.01109 0.78559 0.58614
|
|
1755.0000 -131.70409 -124.91619 6.78790 2.57156 -125.05890 936.71202
|
|
1760.0000 -132.10820 -126.52344 5.58476 2.52410 -125.74536 884.41849
|
|
1765.0000 -132.10735 -125.52968 6.57768 2.51333 -125.90115 881.74237
|
|
1770.0000 -131.25246 -126.41375 4.83871 2.50470 -126.02592 867.90649
|
|
1775.0000 -131.44129 -123.99014 7.45115 2.50227 -126.06101 865.02009
|
|
1780.0000 -129.40615 -121.82184 7.58432 2.71108 -123.04121 1024.45116
|
|
1785.0000 -128.45097 -121.74067 6.71029 2.82031 -121.46137 1093.27775
|
|
1790.0000 -131.39044 -122.87002 8.52042 2.75239 -122.44365 1054.84482
|
|
1795.0000 -132.08665 -124.65806 7.42858 2.64580 -123.98532 991.16738
|
|
1800.0000 -132.65051 -126.00902 6.64149 2.49129 -126.21990 847.52957
|
|
1805.0000 -130.69369 -124.53588 6.15782 2.59686 -124.69299 914.67270
|
|
1810.0000 -130.43366 -123.27360 7.16007 2.62318 -124.31237 925.34484
|
|
1815.0000 -130.87073 -125.22732 5.64341 2.63634 -124.12203 952.51476
|
|
1820.0000 -132.37768 -124.90569 7.47199 2.55187 -125.34366 897.13392
|
|
1825.0000 -132.04239 -125.20967 6.83271 2.60380 -124.59267 955.85080
|
|
1830.0000 -130.69517 -123.06613 7.62904 2.61373 -124.44908 938.97358
|
|
1835.0000 -130.90138 -124.85643 6.04496 2.59686 -124.69306 919.40122
|
|
1840.0000 -130.43558 -123.91071 6.52487 2.62446 -124.29387 945.41206
|
|
1845.0000 -129.86242 -123.84757 6.01485 2.64737 -123.96262 930.10792
|
|
1850.0000 -131.20924 -125.67910 5.53014 2.57679 -124.98334 929.28258
|
|
1855.0000 -132.91010 -126.13647 6.77363 2.55223 -125.33847 896.67116
|
|
1860.0000 -132.58756 -126.23456 6.35301 2.44908 -126.83033 817.24717
|
|
1865.0000 -130.64343 -124.88632 5.75711 2.57726 -124.97652 899.00827
|
|
1870.0000 -131.57839 -125.86811 5.71028 2.54173 -125.49043 859.98520
|
|
1875.0000 -131.39676 -124.87598 6.52078 2.60116 -124.63091 937.76972
|
|
1880.0000 -130.27131 -124.27614 5.99517 2.60635 -124.55574 912.90799
|
|
1885.0000 -131.61620 -124.61805 6.99815 2.61629 -124.41205 891.35408
|
|
1890.0000 -131.47955 -125.70732 5.77223 2.54978 -125.37401 874.18166
|
|
1895.0000 -131.77052 -123.40101 8.36951 2.65242 -123.88949 970.74728
|
|
1900.0000 -129.93245 -124.42720 5.50525 2.68939 -123.35491 1006.33224
|
|
1905.0000 -130.44362 -124.07549 6.36814 2.59930 -124.65778 908.64218
|
|
1910.0000 -131.16525 -124.29659 6.86867 2.66360 -123.72788 932.24601
|
|
1915.0000 -130.70565 -124.19945 6.50620 2.61989 -124.36004 961.51609
|
|
1920.0000 -131.60400 -125.21210 6.39190 2.57217 -125.05016 885.28489
|
|
1925.0000 -130.88912 -124.13281 6.75632 2.59763 -124.68192 933.72063
|
|
1930.0000 -130.51263 -123.67990 6.83273 2.67562 -123.55406 977.86888
|
|
1935.0000 -132.55618 -125.46433 7.09185 2.61941 -124.36686 948.06639
|
|
1940.0000 -130.60818 -123.72050 6.88767 2.60620 -124.55798 899.38506
|
|
1945.0000 -132.77143 -125.37082 7.40061 2.59323 -124.74554 923.81468
|
|
1950.0000 -130.48604 -124.21254 6.27349 2.60749 -124.53925 920.49343
|
|
1955.0000 -130.28807 -123.72667 6.56140 2.60904 -124.51695 923.44259
|
|
1960.0000 -132.24642 -126.48053 5.76590 2.58373 -124.88288 932.19504
|
|
1965.0000 -130.98672 -125.00671 5.98000 2.51420 -125.88856 872.02516
|
|
1970.0000 -131.64628 -126.47253 5.17375 2.50023 -126.09061 848.16398
|
|
1975.0000 -130.39393 -125.13300 5.26093 2.51813 -125.83163 823.20680
|
|
1980.0000 -132.33518 -126.72106 5.61412 2.47523 -126.45218 819.71749
|
|
1985.0000 -132.00582 -126.54380 5.46201 2.47978 -126.38637 850.44718
|
|
1990.0000 -131.96997 -125.51801 6.45197 2.49339 -126.18950 858.51980
|
|
1995.0000 -131.36578 -124.57981 6.78597 2.61251 -124.46665 921.25989
|
|
2000.0000 -132.87399 -125.58706 7.28693 2.57163 -125.05795 910.58210
|
|
FREEZING PROCESS: loop number 9 T-loop= 897.00000000000000
|
|
main_MD> interactions number 9 at Temperature= 897.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.11660 1.03609 3.96751
|
|
force_rgl> df(natom) 1.35664 -1.77551 1.88621
|
|
2005.0000 -131.68770 -124.05737 7.63034 2.57396 -125.02417 896.80622
|
|
2010.0000 -131.14565 -124.61977 6.52588 2.61623 -124.41286 948.46151
|
|
2015.0000 -129.43962 -122.05983 7.37978 2.61812 -124.38551 948.91772
|
|
2020.0000 -129.39897 -122.18493 7.21403 2.75963 -122.33902 1060.02705
|
|
2025.0000 -130.19175 -122.67084 7.52091 2.77006 -122.18810 1027.71909
|
|
2030.0000 -130.88264 -124.09464 6.78801 2.67972 -123.49464 989.77970
|
|
2035.0000 -130.46585 -122.16918 8.29666 2.71615 -122.96789 1010.96914
|
|
2040.0000 -129.13807 -121.55044 7.58763 2.82907 -121.33470 1050.56830
|
|
2045.0000 -129.21569 -122.19543 7.02026 2.76885 -122.20564 993.99665
|
|
2050.0000 -130.86585 -125.07673 5.78912 2.67531 -123.55845 946.46197
|
|
2055.0000 -132.80444 -127.51339 5.29105 2.51537 -125.87155 842.99935
|
|
2060.0000 -132.40129 -126.26079 6.14050 2.47725 -126.42297 847.46100
|
|
2065.0000 -130.91631 -123.63510 7.28121 2.57201 -125.05242 939.28247
|
|
2070.0000 -131.03509 -124.08984 6.94525 2.67106 -123.61993 962.36949
|
|
2075.0000 -131.24290 -124.15159 7.09132 2.64872 -123.94296 974.85004
|
|
2080.0000 -131.22058 -124.80594 6.41464 2.54913 -125.38335 919.12514
|
|
2085.0000 -132.00311 -125.11479 6.88832 2.56156 -125.20356 874.28642
|
|
2090.0000 -132.38173 -125.76200 6.61972 2.59561 -124.71113 946.31617
|
|
2095.0000 -131.68252 -125.66002 6.02250 2.55120 -125.35340 894.79818
|
|
2100.0000 -131.64313 -125.01473 6.62840 2.58547 -124.85777 901.49473
|
|
2105.0000 -131.17995 -124.04211 7.13784 2.60674 -124.55013 965.34060
|
|
2110.0000 -131.63472 -125.03120 6.60353 2.56591 -125.14063 926.36101
|
|
2115.0000 -132.66717 -127.02137 5.64580 2.48789 -126.26897 825.48824
|
|
2120.0000 -132.46021 -126.06518 6.39503 2.50182 -126.06760 855.91281
|
|
2125.0000 -132.78808 -125.94610 6.84198 2.48293 -126.34081 841.69588
|
|
2130.0000 -131.58640 -125.07490 6.51150 2.61339 -124.45391 936.41454
|
|
2135.0000 -132.38037 -125.81520 6.56517 2.54637 -125.42326 893.72237
|
|
2140.0000 -133.14019 -127.46033 5.67985 2.44122 -126.94401 802.19084
|
|
2145.0000 -132.50900 -126.65453 5.85446 2.49647 -126.14488 867.64376
|
|
2150.0000 -132.31351 -124.92680 7.38671 2.53248 -125.62420 875.96802
|
|
2155.0000 -130.89940 -125.00363 5.89577 2.54968 -125.37545 905.62062
|
|
2160.0000 -131.93614 -126.23786 5.69828 2.56035 -125.22111 909.24997
|
|
2165.0000 -130.71278 -123.77740 6.93538 2.57130 -125.06272 906.78923
|
|
2170.0000 -131.09972 -124.79569 6.30403 2.59032 -124.78761 904.99268
|
|
2175.0000 -130.81744 -124.42364 6.39380 2.62652 -124.26407 952.29356
|
|
2180.0000 -131.24031 -124.71977 6.52054 2.61911 -124.37125 978.70903
|
|
2185.0000 -131.74153 -126.11918 5.62234 2.51417 -125.88892 873.16947
|
|
2190.0000 -131.52165 -124.34582 7.17582 2.59192 -124.76454 946.36436
|
|
2195.0000 -132.80710 -126.57194 6.23516 2.57219 -125.04988 921.01290
|
|
2200.0000 -132.36681 -126.26429 6.10252 2.49425 -126.17708 841.85723
|
|
2205.0000 -131.78119 -125.70960 6.07159 2.49967 -126.09870 853.09656
|
|
2210.0000 -131.82947 -125.00096 6.82851 2.55502 -125.29822 868.40736
|
|
2215.0000 -130.66367 -124.44268 6.22099 2.56334 -125.17785 880.16297
|
|
2220.0000 -131.74403 -126.78997 4.95406 2.53149 -125.63852 854.91504
|
|
2225.0000 -131.69911 -124.86589 6.83321 2.49961 -126.09950 820.04329
|
|
2230.0000 -131.34793 -125.32933 6.01860 2.61044 -124.49669 945.33868
|
|
2235.0000 -132.41833 -126.84805 5.57028 2.48315 -126.33759 867.44370
|
|
2240.0000 -130.25053 -123.44820 6.80233 2.55000 -125.37071 885.94850
|
|
2245.0000 -131.39670 -125.01218 6.38452 2.65035 -123.91945 971.05414
|
|
2250.0000 -131.18717 -124.57636 6.61080 2.57464 -125.01447 923.20719
|
|
FREEZING PROCESS: loop number 10 T-loop= 872.00000000000000
|
|
main_MD> interactions number 10 at Temperature= 872.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.29088 -0.87711 0.67074
|
|
force_rgl> df(natom) 2.67501 4.74336 4.07987
|
|
2255.0000 -130.93668 -124.54205 6.39463 2.63280 -124.17324 958.43963
|
|
2260.0000 -131.84737 -126.02583 5.82154 2.58634 -124.84525 900.15977
|
|
2265.0000 -132.70433 -125.61970 7.08463 2.57272 -125.04220 904.72006
|
|
2270.0000 -131.81572 -124.74275 7.07297 2.55881 -125.24336 905.54836
|
|
2275.0000 -132.69208 -126.17320 6.51887 2.58257 -124.89969 891.02004
|
|
2280.0000 -131.55451 -126.20472 5.34979 2.52022 -125.80142 851.13085
|
|
2285.0000 -131.31008 -126.21810 5.09198 2.47531 -126.45094 810.06138
|
|
2290.0000 -132.65542 -126.11282 6.54260 2.49838 -126.11728 839.80727
|
|
2295.0000 -131.62072 -125.71267 5.90805 2.53396 -125.60271 913.40137
|
|
2300.0000 -131.45660 -125.79193 5.66467 2.50085 -126.08163 870.75901
|
|
2305.0000 -131.26903 -124.26220 7.00683 2.55481 -125.30125 873.40756
|
|
2310.0000 -133.57923 -127.07783 6.50140 2.53993 -125.51634 897.65374
|
|
2315.0000 -133.13620 -126.73523 6.40097 2.40070 -127.52997 808.35042
|
|
2320.0000 -133.25899 -127.23767 6.02132 2.43601 -127.01938 825.88028
|
|
2325.0000 -132.27656 -127.42014 4.85642 2.43908 -126.97499 806.84996
|
|
2330.0000 -131.18225 -125.89981 5.28243 2.49566 -126.15670 816.47382
|
|
2335.0000 -133.22980 -128.06527 5.16452 2.42497 -127.17900 802.24355
|
|
2340.0000 -132.72939 -127.69660 5.03279 2.33749 -128.44422 709.79510
|
|
2345.0000 -131.94041 -125.26287 6.67754 2.47276 -126.48780 810.38834
|
|
2350.0000 -130.39454 -125.12610 5.26844 2.55893 -125.24163 864.72420
|
|
2355.0000 -133.04406 -127.44688 5.59719 2.50792 -125.97932 857.96412
|
|
2360.0000 -132.09281 -126.33300 5.75982 2.48971 -126.24274 859.93499
|
|
2365.0000 -131.68693 -125.86524 5.82169 2.48942 -126.24694 877.60934
|
|
2370.0000 -130.92828 -124.11140 6.81688 2.62896 -124.22885 950.42128
|
|
2375.0000 -133.21877 -126.84998 6.36879 2.57072 -125.07110 910.23861
|
|
2380.0000 -131.83633 -126.35648 5.47985 2.45180 -126.79095 836.21417
|
|
2385.0000 -132.62627 -127.02511 5.60116 2.47566 -126.44592 816.96034
|
|
2390.0000 -132.83317 -126.69629 6.13688 2.41387 -127.33947 806.19695
|
|
2395.0000 -133.63891 -126.42271 7.21620 2.43951 -126.96870 804.26500
|
|
2400.0000 -131.29039 -125.54775 5.74264 2.57741 -124.97439 926.89378
|
|
2405.0000 -131.76223 -125.16023 6.60200 2.53977 -125.51873 898.75695
|
|
2410.0000 -132.89473 -126.45308 6.44165 2.50914 -125.96171 877.90355
|
|
2415.0000 -132.26053 -124.98506 7.27548 2.50781 -125.98089 864.84589
|
|
2420.0000 -131.30064 -125.90293 5.39771 2.57572 -124.99880 885.38614
|
|
2425.0000 -132.02467 -126.89375 5.13092 2.49750 -126.13007 876.53702
|
|
2430.0000 -131.74810 -126.27697 5.47113 2.45487 -126.74652 868.94553
|
|
2435.0000 -130.93232 -123.78083 7.15149 2.59963 -124.65302 955.26347
|
|
2440.0000 -132.28901 -125.60311 6.68590 2.62148 -124.33704 966.92113
|
|
2445.0000 -131.31211 -124.01064 7.30147 2.61130 -124.48415 955.36244
|
|
2450.0000 -130.66096 -123.79320 6.86776 2.69315 -123.30049 993.65979
|
|
2455.0000 -132.98580 -126.24266 6.74314 2.56087 -125.21349 883.85786
|
|
2460.0000 -132.41449 -126.19262 6.22187 2.55131 -125.35187 893.22315
|
|
2465.0000 -132.14710 -126.14147 6.00563 2.50784 -125.98047 896.38713
|
|
2470.0000 -131.15392 -125.65094 5.50298 2.46154 -126.65016 809.17968
|
|
2475.0000 -131.91730 -126.78830 5.12900 2.49330 -126.19074 846.82085
|
|
2480.0000 -133.98657 -127.19699 6.78958 2.45076 -126.80599 835.81752
|
|
2485.0000 -131.40821 -125.52513 5.88308 2.49149 -126.21694 870.70633
|
|
2490.0000 -132.59777 -125.13951 7.45826 2.60127 -124.62922 933.38675
|
|
2495.0000 -131.36192 -125.30045 6.06147 2.55156 -125.34819 915.48166
|
|
2500.0000 -132.24638 -126.69429 5.55209 2.50935 -125.95869 862.14157
|
|
FREEZING PROCESS: loop number 11 T-loop= 847.00000000000000
|
|
main_MD> interactions number 11 at Temperature= 847.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -4.78858 4.17035 -0.88167
|
|
force_rgl> df(natom) 3.72670 -4.09989 4.84054
|
|
2505.0000 -132.20447 -125.45111 6.75336 2.50423 -126.03264 879.68526
|
|
2510.0000 -131.49514 -125.16037 6.33477 2.57247 -125.04581 930.61012
|
|
2515.0000 -131.97020 -125.66478 6.30542 2.56405 -125.16758 901.70229
|
|
2520.0000 -130.78360 -124.09693 6.68667 2.55644 -125.27756 896.44176
|
|
2525.0000 -130.98362 -124.14788 6.83574 2.62124 -124.34052 974.32249
|
|
2530.0000 -132.11809 -125.39528 6.72281 2.62362 -124.30597 943.58770
|
|
2535.0000 -132.60567 -126.54788 6.05779 2.54840 -125.39385 893.27700
|
|
2540.0000 -134.02173 -129.17523 4.84650 2.39873 -127.55846 780.53437
|
|
2545.0000 -133.04482 -127.59552 5.44929 2.33846 -128.43018 729.25492
|
|
2550.0000 -133.05060 -127.49948 5.55112 2.38844 -127.70736 783.65768
|
|
2555.0000 -132.58749 -126.09411 6.49338 2.47390 -126.47137 852.37223
|
|
2560.0000 -132.55084 -126.58027 5.97057 2.49497 -126.16656 868.66172
|
|
2565.0000 -133.13850 -127.75133 5.38718 2.41299 -127.35221 827.43355
|
|
2570.0000 -132.15540 -126.79046 5.36494 2.41609 -127.30737 820.60337
|
|
2575.0000 -131.87224 -126.20068 5.67157 2.38358 -127.77764 785.42650
|
|
2580.0000 -132.78712 -127.57181 5.21531 2.46521 -126.59708 811.80738
|
|
2585.0000 -132.15132 -126.20682 5.94451 2.45444 -126.75278 839.71510
|
|
2590.0000 -131.68385 -124.20090 7.48296 2.51640 -125.85675 841.37752
|
|
2595.0000 -132.54293 -125.66052 6.88240 2.54234 -125.48151 901.23768
|
|
2600.0000 -132.97003 -126.11505 6.85498 2.47769 -126.41648 854.00321
|
|
2605.0000 -131.75490 -125.66859 6.08631 2.49210 -126.20809 836.38994
|
|
2610.0000 -130.92359 -125.07072 5.85287 2.58256 -124.89984 887.54362
|
|
2615.0000 -131.32098 -124.16989 7.15109 2.59611 -124.70393 905.08541
|
|
2620.0000 -132.75272 -126.18612 6.56660 2.50612 -126.00536 847.73549
|
|
2625.0000 -132.40204 -126.03059 6.37145 2.47288 -126.48605 863.78600
|
|
2630.0000 -132.18612 -125.57395 6.61217 2.55253 -125.33419 897.02178
|
|
2635.0000 -130.50196 -124.77251 5.72945 2.56096 -125.21227 877.15353
|
|
2640.0000 -133.15134 -127.01656 6.13478 2.50025 -126.09024 832.30728
|
|
2645.0000 -131.55109 -125.64468 5.90641 2.49128 -126.22001 839.29126
|
|
2650.0000 -131.64347 -125.05840 6.58507 2.52235 -125.77062 884.43255
|
|
2655.0000 -131.98691 -125.47433 6.51258 2.57214 -125.05049 914.94296
|
|
2660.0000 -132.39939 -125.92211 6.47728 2.52088 -125.79190 862.62334
|
|
2665.0000 -130.94216 -124.63263 6.30953 2.55683 -125.27203 889.47029
|
|
2670.0000 -132.23621 -126.32554 5.91066 2.51953 -125.81142 847.14224
|
|
2675.0000 -132.65107 -126.63938 6.01169 2.45655 -126.72229 838.44040
|
|
2680.0000 -132.24444 -127.34871 4.89573 2.43593 -127.02055 821.81639
|
|
2685.0000 -132.12992 -126.84173 5.28820 2.43355 -127.05498 821.18876
|
|
2690.0000 -132.20420 -125.51427 6.68993 2.47985 -126.38527 829.13009
|
|
2695.0000 -130.55623 -124.64166 5.91458 2.53593 -125.57418 868.03326
|
|
2700.0000 -131.80176 -124.76496 7.03680 2.60499 -124.57541 942.10108
|
|
2705.0000 -132.82586 -126.48028 6.34558 2.56180 -125.20014 894.95604
|
|
2710.0000 -131.04863 -125.34503 5.70360 2.49241 -126.20365 835.28771
|
|
2715.0000 -133.31310 -126.93668 6.37643 2.49148 -126.21707 848.30072
|
|
2720.0000 -131.13487 -123.99179 7.14308 2.52844 -125.68257 861.05969
|
|
2725.0000 -132.16372 -126.49644 5.66728 2.55981 -125.22886 899.40259
|
|
2730.0000 -131.65624 -125.28178 6.37447 2.53884 -125.53211 858.74693
|
|
2735.0000 -131.94661 -125.44492 6.50169 2.57873 -124.95525 899.27527
|
|
2740.0000 -131.94892 -126.10393 5.84499 2.51320 -125.90297 860.09692
|
|
2745.0000 -131.92197 -126.04537 5.87660 2.52188 -125.77737 840.19479
|
|
2750.0000 -131.42100 -125.05419 6.36682 2.50943 -125.95746 839.18090
|
|
FREEZING PROCESS: loop number 12 T-loop= 822.00000000000000
|
|
main_MD> interactions number 12 at Temperature= 822.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.37360 1.17637 -0.00015
|
|
force_rgl> df(natom) -2.12553 1.92572 0.44704
|
|
2755.0000 -132.08856 -126.51155 5.57702 2.48273 -126.34363 846.65719
|
|
2760.0000 -133.80568 -128.61385 5.19183 2.35290 -128.22133 766.21987
|
|
2765.0000 -132.45918 -126.37842 6.08076 2.37121 -127.95657 763.61109
|
|
2770.0000 -132.32069 -125.24686 7.07383 2.48150 -126.36147 866.15053
|
|
2775.0000 -130.97004 -124.38927 6.58077 2.54831 -125.39524 923.42019
|
|
2780.0000 -131.63585 -124.49270 7.14315 2.59890 -124.66362 927.40611
|
|
2785.0000 -132.73521 -126.06181 6.67340 2.59427 -124.73054 924.00126
|
|
2790.0000 -132.00920 -125.29786 6.71133 2.54650 -125.42132 865.82894
|
|
2795.0000 -131.71865 -126.59660 5.12206 2.45767 -126.70608 833.18497
|
|
2800.0000 -133.85296 -127.45746 6.39550 2.41168 -127.37120 779.37467
|
|
2805.0000 -132.91525 -126.57324 6.34201 2.47441 -126.46398 838.97359
|
|
2810.0000 -132.20659 -125.70174 6.50485 2.51622 -125.85929 885.54705
|
|
2815.0000 -132.82665 -127.05820 5.76845 2.48631 -126.29180 814.42054
|
|
2820.0000 -132.51955 -126.74015 5.77940 2.45998 -126.67273 820.57881
|
|
2825.0000 -132.98424 -127.50361 5.48063 2.41402 -127.33735 774.94359
|
|
2830.0000 -132.86233 -127.14894 5.71339 2.40449 -127.47521 788.38033
|
|
2835.0000 -130.19444 -124.53411 5.66032 2.54863 -125.39055 880.76758
|
|
2840.0000 -132.25419 -125.82875 6.42544 2.57447 -125.01681 856.76058
|
|
2845.0000 -133.38839 -126.99382 6.39457 2.48548 -126.30389 856.72571
|
|
2850.0000 -132.97806 -127.59278 5.38529 2.41458 -127.32933 798.37351
|
|
2855.0000 -132.07099 -126.31539 5.75560 2.46927 -126.53838 836.51264
|
|
2860.0000 -133.03592 -126.75209 6.28383 2.49719 -126.13450 860.19390
|
|
2865.0000 -133.16607 -128.04491 5.12116 2.40360 -127.48806 778.96756
|
|
2870.0000 -134.22516 -128.70787 5.51729 2.32367 -128.64408 716.46810
|
|
2875.0000 -132.32457 -127.31835 5.00621 2.38148 -127.80798 759.44051
|
|
2880.0000 -131.88740 -126.94384 4.94356 2.46635 -126.58056 819.92889
|
|
2885.0000 -132.83171 -127.56785 5.26386 2.46452 -126.60707 797.57218
|
|
2890.0000 -131.36772 -126.45160 4.91613 2.46307 -126.62791 799.22125
|
|
2895.0000 -133.27740 -128.01908 5.25831 2.38956 -127.69114 780.50881
|
|
2900.0000 -133.76051 -128.44593 5.31458 2.34715 -128.30440 737.57813
|
|
2905.0000 -133.37078 -127.55271 5.81806 2.38008 -127.82825 802.47840
|
|
2910.0000 -133.62812 -128.64817 4.97995 2.34722 -128.30346 728.40296
|
|
2915.0000 -133.89634 -127.86611 6.03023 2.34754 -128.29876 761.59353
|
|
2920.0000 -133.39557 -126.78267 6.61290 2.41588 -127.31050 824.96614
|
|
2925.0000 -131.48709 -125.19872 6.28837 2.48170 -126.35856 832.91033
|
|
2930.0000 -132.99889 -126.71690 6.28199 2.47663 -126.43192 822.93684
|
|
2935.0000 -133.63097 -127.61818 6.01279 2.41186 -127.36855 799.12645
|
|
2940.0000 -133.08405 -127.73756 5.34649 2.43097 -127.09216 810.08696
|
|
2945.0000 -132.91691 -127.71561 5.20130 2.39001 -127.68458 779.79680
|
|
2950.0000 -133.99646 -127.83688 6.15957 2.40997 -127.39587 805.81360
|
|
2955.0000 -132.14621 -126.05986 6.08635 2.35080 -128.25169 757.99855
|
|
2960.0000 -132.28901 -125.98840 6.30061 2.51850 -125.82634 861.16811
|
|
2965.0000 -132.41385 -126.65621 5.75764 2.56284 -125.18504 893.66930
|
|
2970.0000 -133.18732 -127.61794 5.56938 2.41941 -127.25941 786.46075
|
|
2975.0000 -133.74982 -128.55690 5.19292 2.41621 -127.30568 798.05419
|
|
2980.0000 -134.22738 -129.16680 5.06058 2.28085 -129.26337 685.65895
|
|
2985.0000 -135.32380 -130.01121 5.31259 2.25659 -129.61424 665.96583
|
|
2990.0000 -133.08377 -127.54480 5.53898 2.35532 -128.18625 772.42665
|
|
2995.0000 -134.24551 -127.33190 6.91361 2.36035 -128.11361 767.82490
|
|
3000.0000 -134.25497 -128.98466 5.27031 2.30850 -128.86338 711.43906
|
|
FREEZING PROCESS: loop number 13 T-loop= 797.00000000000000
|
|
main_MD> interactions number 13 at Temperature= 797.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.81151 1.06341 -0.35623
|
|
force_rgl> df(natom) 2.97312 -3.57528 4.07905
|
|
3005.0000 -132.42452 -127.00502 5.41950 2.37147 -127.95269 755.17284
|
|
3010.0000 -133.47071 -127.40265 6.06806 2.42555 -127.17062 777.61118
|
|
3015.0000 -133.28428 -127.41002 5.87426 2.38483 -127.75952 771.92403
|
|
3020.0000 -132.83273 -125.88286 6.94987 2.42377 -127.19639 790.61014
|
|
3025.0000 -132.82340 -126.86046 5.96295 2.48509 -126.30953 823.36041
|
|
3030.0000 -133.34338 -127.01104 6.33234 2.43941 -126.97012 814.63107
|
|
3035.0000 -133.22842 -126.60701 6.62141 2.40265 -127.50180 778.51137
|
|
3040.0000 -132.52711 -127.36608 5.16102 2.42471 -127.18279 784.64739
|
|
3045.0000 -133.55472 -127.67516 5.87956 2.37022 -127.97075 774.59848
|
|
3050.0000 -133.78709 -129.07006 4.71703 2.36725 -128.01370 778.42059
|
|
3055.0000 -134.55041 -129.51286 5.03755 2.26960 -129.42610 665.23222
|
|
3060.0000 -133.05084 -128.03721 5.01363 2.31568 -128.75963 743.48451
|
|
3065.0000 -133.51757 -127.74248 5.77509 2.32469 -128.62924 718.80816
|
|
3070.0000 -130.72735 -124.81760 5.90976 2.51813 -125.83172 896.01545
|
|
3075.0000 -131.00927 -124.58983 6.41943 2.58014 -124.93487 949.80327
|
|
3080.0000 -131.31693 -125.21690 6.10003 2.61499 -124.43083 971.57218
|
|
3085.0000 -132.69155 -126.02563 6.66592 2.53761 -125.54996 894.93401
|
|
3090.0000 -133.93683 -128.23464 5.70219 2.40490 -127.46921 798.54904
|
|
3095.0000 -133.45116 -127.08494 6.36622 2.42611 -127.16247 828.28093
|
|
3100.0000 -130.85620 -125.56351 5.29270 2.44921 -126.82846 843.58951
|
|
3105.0000 -131.12046 -126.08487 5.03559 2.50556 -126.01351 856.02199
|
|
3110.0000 -133.25362 -126.02657 7.22705 2.55974 -125.22986 900.48920
|
|
3115.0000 -132.61289 -126.07402 6.53887 2.48965 -126.24359 847.95993
|
|
3120.0000 -133.91660 -127.86761 6.04898 2.48899 -126.25314 835.07853
|
|
3125.0000 -132.53528 -127.72520 4.81008 2.39575 -127.60155 772.31030
|
|
3130.0000 -133.01173 -127.54441 5.46732 2.35332 -128.21516 753.27044
|
|
3135.0000 -132.18102 -126.93678 5.24424 2.38271 -127.79021 762.76560
|
|
3140.0000 -131.94978 -126.85897 5.09082 2.44534 -126.88443 824.55008
|
|
3145.0000 -132.86062 -126.20884 6.65178 2.37124 -127.95607 768.51488
|
|
3150.0000 -131.64698 -125.47690 6.17008 2.51283 -125.90829 868.64134
|
|
3155.0000 -132.40656 -125.94557 6.46099 2.51135 -125.92969 889.53308
|
|
3160.0000 -132.31489 -126.02377 6.29112 2.48961 -126.24415 854.38805
|
|
3165.0000 -132.24143 -126.31815 5.92328 2.43669 -127.00944 789.50521
|
|
3170.0000 -132.60705 -127.35236 5.25469 2.43132 -127.08710 790.92903
|
|
3175.0000 -133.72332 -128.34816 5.37516 2.36394 -128.06167 752.21858
|
|
3180.0000 -133.33121 -128.34055 4.99066 2.34861 -128.28336 747.36238
|
|
3185.0000 -132.05849 -126.19346 5.86503 2.40318 -127.49418 789.22458
|
|
3190.0000 -132.08661 -126.84698 5.23963 2.43493 -127.03496 816.97707
|
|
3195.0000 -131.13834 -125.11346 6.02488 2.44807 -126.84493 798.73304
|
|
3200.0000 -132.18844 -126.02019 6.16825 2.49858 -126.11443 851.78129
|
|
3205.0000 -133.61053 -128.19604 5.41449 2.38701 -127.72806 764.08361
|
|
3210.0000 -133.72464 -127.91293 5.81172 2.36081 -128.10697 773.70981
|
|
3215.0000 -132.72642 -127.96392 4.76250 2.40405 -127.48161 815.16524
|
|
3220.0000 -134.35361 -128.81634 5.53727 2.37639 -127.88158 775.15141
|
|
3225.0000 -132.78872 -126.38825 6.40046 2.40642 -127.44728 793.20541
|
|
3230.0000 -133.20374 -127.74530 5.45844 2.40580 -127.45626 788.39191
|
|
3235.0000 -132.66121 -126.77338 5.88784 2.38076 -127.81835 757.69289
|
|
3240.0000 -134.04105 -128.15663 5.88442 2.36846 -127.99626 709.47535
|
|
3245.0000 -132.57963 -127.11818 5.46145 2.38941 -127.69326 786.06056
|
|
3250.0000 -132.85204 -125.44177 7.41027 2.46440 -126.60873 824.96438
|
|
FREEZING PROCESS: loop number 14 T-loop= 772.00000000000000
|
|
main_MD> interactions number 14 at Temperature= 772.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.32880 3.57200 1.49659
|
|
force_rgl> df(natom) -2.26170 1.30029 -1.06833
|
|
3255.0000 -132.41729 -127.90117 4.51612 2.47139 -126.50769 837.28513
|
|
3260.0000 -132.95235 -126.60813 6.34422 2.37632 -127.88267 786.41036
|
|
3265.0000 -132.64294 -127.23391 5.40903 2.45207 -126.78703 804.29786
|
|
3270.0000 -133.47334 -126.40491 7.06843 2.38582 -127.74524 779.25558
|
|
3275.0000 -133.74362 -127.66030 6.08332 2.43009 -127.10500 805.07588
|
|
3280.0000 -134.15565 -128.67634 5.47930 2.33965 -128.41287 732.29988
|
|
3285.0000 -133.68424 -128.56365 5.12059 2.32291 -128.65501 727.29559
|
|
3290.0000 -132.31679 -127.27908 5.03771 2.39386 -127.62899 750.63284
|
|
3295.0000 -133.31478 -128.76163 4.55315 2.38102 -127.81467 780.68412
|
|
3300.0000 -132.56916 -127.20378 5.36538 2.31351 -128.79096 692.81919
|
|
3305.0000 -133.38197 -127.99029 5.39168 2.45122 -126.79929 853.77000
|
|
3310.0000 -134.07909 -128.43189 5.64720 2.36029 -128.11445 748.45139
|
|
3315.0000 -132.59280 -125.62948 6.96332 2.42667 -127.15436 783.77577
|
|
3320.0000 -133.67259 -128.27604 5.39655 2.45579 -126.73330 818.38446
|
|
3325.0000 -132.44752 -127.17331 5.27421 2.38408 -127.77032 752.42751
|
|
3330.0000 -132.66098 -127.24222 5.41876 2.39393 -127.62789 747.47148
|
|
3335.0000 -132.45343 -127.96968 4.48375 2.38721 -127.72512 776.98313
|
|
3340.0000 -131.77486 -126.60664 5.16821 2.40769 -127.42888 788.10509
|
|
3345.0000 -133.21769 -127.26294 5.95475 2.42116 -127.23417 797.56605
|
|
3350.0000 -133.24120 -128.98733 4.25387 2.34306 -128.36361 772.72444
|
|
3355.0000 -133.09817 -127.57013 5.52805 2.36046 -128.11200 718.08354
|
|
3360.0000 -133.66944 -128.20054 5.46890 2.39487 -127.61430 769.00149
|
|
3365.0000 -133.08376 -128.47738 4.60638 2.38793 -127.71466 782.20418
|
|
3370.0000 -133.45562 -128.57541 4.88021 2.39883 -127.55707 780.67541
|
|
3375.0000 -134.46855 -128.43029 6.03826 2.32457 -128.63100 738.05063
|
|
3380.0000 -133.85459 -129.24928 4.60530 2.33636 -128.46048 751.93047
|
|
3385.0000 -133.98763 -128.38898 5.59864 2.30703 -128.88467 731.24313
|
|
3390.0000 -132.11549 -126.14197 5.97352 2.43928 -126.97203 814.72187
|
|
3395.0000 -131.95555 -125.62467 6.33088 2.55205 -125.34107 896.45367
|
|
3400.0000 -133.13627 -127.13059 6.00568 2.41146 -127.37432 811.91497
|
|
3405.0000 -132.27809 -127.56362 4.71447 2.38755 -127.72021 775.56877
|
|
3410.0000 -132.41345 -128.18275 4.23071 2.40461 -127.47350 773.13742
|
|
3415.0000 -133.59581 -127.08011 6.51569 2.39897 -127.55499 765.18412
|
|
3420.0000 -132.27811 -127.27338 5.00474 2.39371 -127.63107 760.08161
|
|
3425.0000 -133.43194 -128.23885 5.19308 2.42318 -127.20492 793.75404
|
|
3430.0000 -133.24157 -126.90970 6.33187 2.37061 -127.96523 753.04781
|
|
3435.0000 -133.49120 -128.20586 5.28534 2.40766 -127.42940 782.24105
|
|
3440.0000 -131.90774 -125.55443 6.35331 2.47021 -126.52476 793.80623
|
|
3445.0000 -133.20490 -127.61100 5.59390 2.43042 -127.10023 816.97025
|
|
3450.0000 -131.91099 -126.54559 5.36540 2.42895 -127.12143 800.50150
|
|
3455.0000 -132.48715 -127.02886 5.45830 2.44662 -126.86591 804.08391
|
|
3460.0000 -133.14115 -127.32328 5.81787 2.44633 -126.87006 793.15579
|
|
3465.0000 -133.25034 -126.71332 6.53702 2.40805 -127.42373 805.75769
|
|
3470.0000 -134.44067 -129.40011 5.04056 2.35989 -128.12022 762.78764
|
|
3475.0000 -133.32727 -129.05205 4.27522 2.31672 -128.74449 708.76420
|
|
3480.0000 -135.07011 -129.47537 5.59474 2.30318 -128.94032 723.45196
|
|
3485.0000 -134.06185 -128.80597 5.25588 2.28583 -129.19130 733.47921
|
|
3490.0000 -133.98710 -128.01687 5.97023 2.32002 -128.69689 716.79247
|
|
3495.0000 -132.85291 -126.23472 6.61819 2.39924 -127.55106 762.93611
|
|
3500.0000 -134.35100 -128.86333 5.48767 2.36787 -128.00480 757.22957
|
|
FREEZING PROCESS: loop number 15 T-loop= 747.00000000000000
|
|
main_MD> interactions number 15 at Temperature= 747.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.62002 -2.20269 -1.87665
|
|
force_rgl> df(natom) -1.35283 -1.09374 0.90970
|
|
3505.0000 -134.25510 -128.51884 5.73625 2.33493 -128.48123 727.76446
|
|
3510.0000 -133.80876 -128.69603 5.11273 2.30828 -128.86659 698.20742
|
|
3515.0000 -133.13586 -128.27901 4.85685 2.32716 -128.59353 725.03146
|
|
3520.0000 -132.46142 -127.61171 4.84972 2.34824 -128.28873 752.55674
|
|
3525.0000 -134.00738 -128.55312 5.45426 2.35447 -128.19867 760.78621
|
|
3530.0000 -133.27409 -128.19146 5.08262 2.34660 -128.31243 744.21466
|
|
3535.0000 -132.35148 -127.46585 4.88563 2.39410 -127.62552 775.70505
|
|
3540.0000 -133.32814 -127.12221 6.20593 2.42183 -127.22437 776.94083
|
|
3545.0000 -133.27016 -127.58983 5.68032 2.43123 -127.08842 778.73695
|
|
3550.0000 -131.90342 -126.93676 4.96665 2.41559 -127.31464 784.13539
|
|
3555.0000 -133.19986 -126.89226 6.30760 2.43750 -126.99772 800.56719
|
|
3560.0000 -132.66275 -127.06107 5.60168 2.42300 -127.20742 786.08148
|
|
3565.0000 -132.58399 -127.44612 5.13788 2.42823 -127.13184 755.95707
|
|
3570.0000 -133.12792 -127.63355 5.49437 2.41199 -127.36670 740.77056
|
|
3575.0000 -132.06432 -127.00982 5.05449 2.40236 -127.50596 767.28612
|
|
3580.0000 -133.68629 -128.40440 5.28189 2.37162 -127.95058 765.17853
|
|
3585.0000 -134.48264 -129.65914 4.82349 2.26468 -129.49720 663.69952
|
|
3590.0000 -133.18766 -128.41315 4.77452 2.32379 -128.64233 734.11477
|
|
3595.0000 -134.60599 -128.82899 5.77700 2.32088 -128.68437 737.50053
|
|
3600.0000 -133.43392 -128.26792 5.16601 2.31919 -128.70878 742.22968
|
|
3605.0000 -133.87250 -128.49541 5.37709 2.33583 -128.46822 712.59068
|
|
3610.0000 -132.82849 -127.71581 5.11268 2.30607 -128.89853 735.19346
|
|
3615.0000 -132.54451 -127.03296 5.51154 2.41134 -127.37608 787.37827
|
|
3620.0000 -132.13088 -126.02805 6.10283 2.49224 -126.20611 875.79366
|
|
3625.0000 -132.04897 -126.89621 5.15275 2.46967 -126.53249 823.92697
|
|
3630.0000 -132.19376 -126.45467 5.73909 2.43076 -127.09522 789.93080
|
|
3635.0000 -131.27975 -125.27178 6.00797 2.52685 -125.70552 860.15757
|
|
3640.0000 -131.57854 -125.47622 6.10232 2.58274 -124.89720 915.83081
|
|
3645.0000 -132.32223 -125.64209 6.68014 2.52980 -125.66297 877.25242
|
|
3650.0000 -132.41913 -127.46009 4.95904 2.42981 -127.10900 769.11362
|
|
3655.0000 -131.54988 -127.45708 4.09280 2.41240 -127.36074 758.46889
|
|
3660.0000 -133.20741 -128.80670 4.40071 2.38759 -127.71966 772.77623
|
|
3665.0000 -133.27972 -126.96752 6.31220 2.38027 -127.82546 760.56136
|
|
3670.0000 -133.00008 -127.74497 5.25511 2.40859 -127.41589 791.18868
|
|
3675.0000 -134.32767 -128.11542 6.21225 2.40982 -127.39815 802.62728
|
|
3680.0000 -133.53512 -128.81819 4.71693 2.34672 -128.31069 755.81629
|
|
3685.0000 -133.50178 -128.03881 5.46297 2.35751 -128.15465 772.33258
|
|
3690.0000 -133.84725 -128.06372 5.78353 2.40151 -127.51824 777.13198
|
|
3695.0000 -133.67465 -128.50883 5.16582 2.33374 -128.49846 755.69091
|
|
3700.0000 -133.14598 -128.09514 5.05084 2.31132 -128.82266 707.27308
|
|
3705.0000 -132.73026 -127.90682 4.82344 2.33118 -128.53550 709.57543
|
|
3710.0000 -133.10527 -126.84776 6.25752 2.39026 -127.68101 775.08220
|
|
3715.0000 -133.76667 -128.26096 5.50570 2.43105 -127.09113 803.67293
|
|
3720.0000 -132.33931 -127.35306 4.98625 2.34709 -128.30529 703.92788
|
|
3725.0000 -134.14699 -129.11653 5.03046 2.36747 -128.01062 753.39644
|
|
3730.0000 -134.91917 -129.46500 5.45417 2.26498 -129.49282 684.66914
|
|
3735.0000 -135.17293 -130.07268 5.10025 2.26949 -129.42765 719.60005
|
|
3740.0000 -134.39850 -129.73120 4.66730 2.22869 -130.01776 671.22470
|
|
3745.0000 -134.18450 -129.70777 4.47673 2.22535 -130.06599 655.78678
|
|
3750.0000 -133.84746 -129.24526 4.60220 2.26121 -129.54733 672.19298
|
|
FREEZING PROCESS: loop number 16 T-loop= 722.00000000000000
|
|
main_MD> interactions number 16 at Temperature= 722.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.25391 -3.15277 -4.47978
|
|
force_rgl> df(natom) 3.29187 -1.95394 0.16553
|
|
3755.0000 -134.31743 -129.52093 4.79650 2.27648 -129.32653 695.59985
|
|
3760.0000 -133.54588 -129.22625 4.31963 2.27385 -129.36456 672.87442
|
|
3765.0000 -134.42457 -129.66945 4.75512 2.25210 -129.67914 669.75511
|
|
3770.0000 -133.64164 -128.59328 5.04836 2.31715 -128.73827 720.10829
|
|
3775.0000 -134.03862 -129.05967 4.97895 2.33448 -128.48772 735.95271
|
|
3780.0000 -134.73916 -130.18294 4.55622 2.28092 -129.26229 703.44374
|
|
3785.0000 -133.70778 -128.83629 4.87149 2.25743 -129.60200 671.11915
|
|
3790.0000 -134.07852 -129.45684 4.62168 2.29802 -129.01496 695.07003
|
|
3795.0000 -134.22773 -129.54329 4.68445 2.27053 -129.41252 656.19782
|
|
3800.0000 -134.54187 -129.24134 5.30053 2.26078 -129.55355 656.45280
|
|
3805.0000 -135.26694 -130.12201 5.14493 2.22728 -130.03803 671.62574
|
|
3810.0000 -134.64283 -128.68293 5.95990 2.29496 -129.05927 729.56751
|
|
3815.0000 -132.91049 -126.74181 6.16867 2.38362 -127.77709 792.11895
|
|
3820.0000 -132.77488 -127.41783 5.35706 2.39862 -127.56011 774.24795
|
|
3825.0000 -133.34153 -128.52273 4.81880 2.33948 -128.41546 742.29743
|
|
3830.0000 -132.97318 -127.74053 5.23265 2.34646 -128.31440 721.76635
|
|
3835.0000 -133.39936 -127.70180 5.69755 2.40907 -127.40901 808.98131
|
|
3840.0000 -133.82838 -129.05409 4.77429 2.31367 -128.78868 736.37701
|
|
3845.0000 -133.51331 -128.31435 5.19896 2.32640 -128.60458 736.33810
|
|
3850.0000 -135.12507 -129.18494 5.94013 2.33416 -128.49229 740.29791
|
|
3855.0000 -133.61324 -128.93368 4.67956 2.30430 -128.92423 688.01493
|
|
3860.0000 -134.31230 -128.78509 5.52721 2.30362 -128.93400 728.88723
|
|
3865.0000 -133.94755 -128.99052 4.95703 2.28252 -129.23915 669.02884
|
|
3870.0000 -134.49197 -128.68826 5.80371 2.31589 -128.75652 740.73075
|
|
3875.0000 -133.09926 -128.37713 4.72213 2.33073 -128.54193 733.08696
|
|
3880.0000 -133.93551 -130.29060 3.64491 2.25994 -129.56570 699.24505
|
|
3885.0000 -133.97402 -129.37228 4.60175 2.22400 -130.08549 638.66982
|
|
3890.0000 -134.81992 -130.42122 4.39870 2.21410 -130.22871 650.09939
|
|
3895.0000 -134.86008 -129.44254 5.41754 2.25081 -129.69774 672.26660
|
|
3900.0000 -134.49861 -129.26952 5.22909 2.25026 -129.70569 690.33701
|
|
3905.0000 -134.09419 -128.64627 5.44791 2.28560 -129.19460 692.17732
|
|
3910.0000 -133.50152 -128.19190 5.30963 2.33146 -128.53138 725.74968
|
|
3915.0000 -132.97110 -127.59847 5.37262 2.33294 -128.50992 754.29348
|
|
3920.0000 -133.90364 -128.99170 4.91194 2.35491 -128.19225 769.47412
|
|
3925.0000 -135.11252 -129.63745 5.47507 2.29851 -129.00799 725.07207
|
|
3930.0000 -135.17591 -131.02527 4.15064 2.23291 -129.95665 663.32583
|
|
3935.0000 -134.98878 -130.55581 4.43297 2.18193 -130.69396 615.65248
|
|
3940.0000 -133.48926 -129.04597 4.44329 2.28988 -129.13271 686.76371
|
|
3945.0000 -134.89737 -129.14839 5.74898 2.29993 -128.98741 702.34380
|
|
3950.0000 -134.18040 -129.39298 4.78743 2.28420 -129.21486 716.04643
|
|
3955.0000 -134.19190 -128.80897 5.38293 2.31512 -128.76763 739.89867
|
|
3960.0000 -133.16990 -128.19849 4.97141 2.35030 -128.25886 760.96247
|
|
3965.0000 -134.82497 -129.69667 5.12830 2.33479 -128.48322 751.26019
|
|
3970.0000 -133.47202 -128.69870 4.77332 2.30815 -128.86851 711.83354
|
|
3975.0000 -134.14185 -128.71379 5.42807 2.33597 -128.46618 727.16467
|
|
3980.0000 -134.06746 -129.74970 4.31776 2.27850 -129.29738 693.96075
|
|
3985.0000 -134.61084 -130.07705 4.53378 2.25519 -129.63447 709.18457
|
|
3990.0000 -134.39530 -129.86353 4.53178 2.23958 -129.86017 676.58088
|
|
3995.0000 -133.54183 -129.04359 4.49825 2.29299 -129.08777 735.05401
|
|
4000.0000 -133.98605 -128.50559 5.48046 2.34600 -128.32116 764.62856
|
|
FREEZING PROCESS: loop number 17 T-loop= 697.00000000000000
|
|
main_MD> interactions number 17 at Temperature= 697.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.00295 3.38448 -0.49047
|
|
force_rgl> df(natom) -0.30339 1.23120 0.29989
|
|
4005.0000 -135.53765 -131.50231 4.03535 2.21656 -130.19311 669.23357
|
|
4010.0000 -135.22134 -130.88113 4.34021 2.14609 -131.21232 596.01674
|
|
4015.0000 -134.43949 -129.81487 4.62462 2.19376 -130.52293 643.67714
|
|
4020.0000 -133.38304 -128.17923 5.20381 2.29663 -129.03513 726.22152
|
|
4025.0000 -133.58288 -128.74780 4.83508 2.34544 -128.32922 747.91583
|
|
4030.0000 -133.73839 -128.49337 5.24502 2.30389 -128.93011 706.86699
|
|
4035.0000 -134.30730 -128.01264 6.29466 2.35331 -128.21532 743.63147
|
|
4040.0000 -134.22681 -129.20090 5.02591 2.31637 -128.74969 721.80320
|
|
4045.0000 -132.64235 -127.42255 5.21980 2.32455 -128.63129 703.25295
|
|
4050.0000 -133.42007 -127.82113 5.59894 2.41288 -127.35382 786.48557
|
|
4055.0000 -133.09911 -127.84641 5.25270 2.34134 -128.38849 740.90343
|
|
4060.0000 -134.35975 -128.96305 5.39670 2.32824 -128.57802 751.66653
|
|
4065.0000 -134.20302 -129.12702 5.07600 2.25087 -129.69693 670.16158
|
|
4070.0000 -134.72285 -129.40722 5.31562 2.26965 -129.42536 694.54726
|
|
4075.0000 -134.37580 -129.26496 5.11084 2.31444 -128.77758 725.47890
|
|
4080.0000 -133.98194 -128.45539 5.52655 2.33325 -128.50550 759.25189
|
|
4085.0000 -134.50885 -129.66291 4.84593 2.30320 -128.94015 720.39776
|
|
4090.0000 -134.28368 -129.81118 4.47250 2.25155 -129.68709 659.29832
|
|
4095.0000 -134.27036 -129.71528 4.55508 2.21960 -130.14912 623.68121
|
|
4100.0000 -135.05080 -130.39177 4.65903 2.21523 -130.21238 629.12075
|
|
4105.0000 -134.51636 -129.56329 4.95307 2.23405 -129.94017 639.83300
|
|
4110.0000 -133.56323 -128.47973 5.08350 2.29543 -129.05251 715.86310
|
|
4115.0000 -134.54585 -129.95196 4.59388 2.26942 -129.42858 699.32963
|
|
4120.0000 -135.67500 -130.24183 5.43317 2.19597 -130.49088 645.12571
|
|
4125.0000 -134.78459 -129.96223 4.82236 2.19232 -130.54368 650.38650
|
|
4130.0000 -133.91057 -129.22567 4.68490 2.26647 -129.47133 685.63615
|
|
4135.0000 -133.78518 -128.89532 4.88986 2.28307 -129.23127 691.40160
|
|
4140.0000 -134.59810 -129.94532 4.65278 2.33027 -128.54852 759.05274
|
|
4145.0000 -133.73010 -129.68909 4.04101 2.26816 -129.44691 668.48119
|
|
4150.0000 -135.12728 -129.85464 5.27264 2.29487 -129.06060 707.12399
|
|
4155.0000 -134.41948 -129.21941 5.20007 2.23522 -129.92331 666.02542
|
|
4160.0000 -134.12019 -129.21863 4.90156 2.31224 -128.80935 748.15099
|
|
4165.0000 -135.54702 -130.63998 4.90704 2.24383 -129.79876 681.91816
|
|
4170.0000 -134.67742 -129.05187 5.62555 2.27435 -129.35730 691.06532
|
|
4175.0000 -133.42030 -128.46030 4.96000 2.32104 -128.68203 741.70943
|
|
4180.0000 -134.05903 -129.24557 4.81346 2.30084 -128.97427 707.99181
|
|
4185.0000 -133.58855 -128.09112 5.49743 2.33073 -128.54199 718.14105
|
|
4190.0000 -134.73491 -129.70690 5.02801 2.29358 -129.07917 711.86458
|
|
4195.0000 -134.79004 -129.92337 4.86667 2.21967 -130.14809 647.21458
|
|
4200.0000 -133.56604 -128.58132 4.98472 2.29276 -129.09112 705.43523
|
|
4205.0000 -134.37536 -128.94709 5.42828 2.30325 -128.93933 705.81754
|
|
4210.0000 -134.67376 -129.44704 5.22672 2.25385 -129.65384 679.63795
|
|
4215.0000 -133.95745 -128.49653 5.46092 2.31914 -128.70951 712.32781
|
|
4220.0000 -133.41317 -128.41203 5.00114 2.34199 -128.37911 730.49750
|
|
4225.0000 -134.47195 -129.53898 4.93297 2.26836 -129.44390 670.17493
|
|
4230.0000 -132.31718 -127.59315 4.72403 2.35086 -128.25083 753.94848
|
|
4235.0000 -132.93870 -126.38571 6.55299 2.44386 -126.90583 783.01545
|
|
4240.0000 -133.86681 -128.12269 5.74412 2.41955 -127.25741 815.14477
|
|
4245.0000 -134.37043 -129.29068 5.07975 2.27544 -129.34156 683.52294
|
|
4250.0000 -135.05977 -130.64539 4.41439 2.19815 -130.45943 648.53691
|
|
FREEZING PROCESS: loop number 18 T-loop= 672.00000000000000
|
|
main_MD> interactions number 18 at Temperature= 672.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.82283 1.42397 0.92500
|
|
force_rgl> df(natom) 0.83346 -1.22944 3.24571
|
|
4255.0000 -135.24230 -131.05380 4.18850 2.18295 -130.67918 631.65310
|
|
4260.0000 -135.32241 -130.59087 4.73154 2.17348 -130.81621 612.79747
|
|
4265.0000 -133.85667 -129.54524 4.31144 2.26916 -129.43240 665.01683
|
|
4270.0000 -134.73564 -130.08185 4.65379 2.20678 -130.33451 654.47651
|
|
4275.0000 -135.10991 -130.19897 4.91094 2.23003 -129.99833 647.50079
|
|
4280.0000 -134.32931 -129.56592 4.76339 2.27220 -129.38844 689.94154
|
|
4285.0000 -135.08789 -128.97842 6.10946 2.29009 -129.12965 682.55894
|
|
4290.0000 -133.62573 -128.04393 5.58179 2.33957 -128.41408 740.12814
|
|
4295.0000 -133.66553 -128.02678 5.63875 2.37833 -127.85350 742.24989
|
|
4300.0000 -134.05935 -129.19623 4.86312 2.34613 -128.31920 737.80995
|
|
4305.0000 -133.98964 -129.49169 4.49795 2.26215 -129.53375 668.43890
|
|
4310.0000 -133.86163 -129.19465 4.66698 2.25020 -129.70666 663.01665
|
|
4315.0000 -134.15130 -129.43641 4.71490 2.25104 -129.69447 681.39620
|
|
4320.0000 -135.49478 -129.89478 5.60000 2.23988 -129.85585 663.21349
|
|
4325.0000 -134.22854 -128.65929 5.56925 2.29681 -129.03258 723.74236
|
|
4330.0000 -133.70132 -127.87188 5.82944 2.32771 -128.58561 727.54305
|
|
4335.0000 -134.75031 -129.29568 5.45463 2.32286 -128.65570 722.05903
|
|
4340.0000 -135.01579 -129.92938 5.08641 2.25906 -129.57854 706.06060
|
|
4345.0000 -135.29734 -130.84028 4.45706 2.26255 -129.52805 715.92578
|
|
4350.0000 -135.63707 -131.08209 4.55498 2.20866 -130.30738 660.23341
|
|
4355.0000 -135.01040 -130.97355 4.03684 2.13584 -131.36056 595.51764
|
|
4360.0000 -134.35350 -129.86575 4.48775 2.19208 -130.54712 644.33964
|
|
4365.0000 -135.05920 -130.10570 4.95350 2.24989 -129.71112 698.50033
|
|
4370.0000 -134.88118 -130.37623 4.50495 2.19978 -130.43573 633.40124
|
|
4375.0000 -135.23619 -130.41707 4.81912 2.21045 -130.28154 668.61105
|
|
4380.0000 -134.99300 -130.31911 4.67389 2.23497 -129.92691 669.74712
|
|
4385.0000 -134.09178 -129.85957 4.23221 2.22074 -130.13272 652.36783
|
|
4390.0000 -134.14158 -129.32671 4.81488 2.22819 -130.02488 652.35964
|
|
4395.0000 -133.13892 -128.71645 4.42248 2.30682 -128.88767 685.37958
|
|
4400.0000 -132.53259 -127.44117 5.09142 2.35156 -128.24069 747.32519
|
|
4405.0000 -133.95514 -128.53679 5.41836 2.34895 -128.27848 721.69348
|
|
4410.0000 -133.59196 -130.29012 3.30184 2.31670 -128.74483 687.50925
|
|
4415.0000 -133.64217 -128.84386 4.79831 2.23147 -129.97755 660.30046
|
|
4420.0000 -134.87952 -129.74091 5.13861 2.33791 -128.43803 723.16313
|
|
4425.0000 -133.68356 -128.62205 5.06152 2.30329 -128.93879 696.76438
|
|
4430.0000 -134.37928 -128.96783 5.41146 2.30676 -128.88864 738.50413
|
|
4435.0000 -134.41579 -130.08479 4.33100 2.26369 -129.51154 664.32869
|
|
4440.0000 -134.90631 -129.48616 5.42016 2.24921 -129.72094 667.84242
|
|
4445.0000 -134.70938 -130.52041 4.18897 2.22983 -130.00115 677.11898
|
|
4450.0000 -134.47565 -129.67924 4.79641 2.20370 -130.37908 648.91096
|
|
4455.0000 -134.51350 -129.90016 4.61334 2.24942 -129.71794 674.25878
|
|
4460.0000 -135.44577 -131.55140 3.89438 2.18372 -130.66807 621.02381
|
|
4465.0000 -134.25217 -129.36027 4.89190 2.20754 -130.32356 618.79886
|
|
4470.0000 -134.54720 -130.24833 4.29887 2.26607 -129.47712 693.85813
|
|
4475.0000 -134.02359 -128.64753 5.37606 2.24793 -129.73938 669.53347
|
|
4480.0000 -134.10276 -128.66524 5.43752 2.29445 -129.06660 710.98213
|
|
4485.0000 -134.92176 -130.99477 3.92699 2.22695 -130.04280 635.65937
|
|
4490.0000 -134.58517 -130.76302 3.82216 2.20417 -130.37224 616.42914
|
|
4495.0000 -134.84915 -130.39282 4.45633 2.19314 -130.53183 642.50720
|
|
4500.0000 -134.41858 -129.27330 5.14528 2.19276 -130.53735 629.89881
|
|
FREEZING PROCESS: loop number 19 T-loop= 647.00000000000000
|
|
main_MD> interactions number 19 at Temperature= 647.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.73355 -1.73682 0.01034
|
|
force_rgl> df(natom) 6.48884 0.68697 -5.31008
|
|
4505.0000 -135.04159 -130.01532 5.02627 2.20650 -130.33855 656.55728
|
|
4510.0000 -134.69037 -129.61807 5.07230 2.24932 -129.71934 677.84994
|
|
4515.0000 -135.47054 -130.55529 4.91525 2.22283 -130.10251 660.04298
|
|
4520.0000 -133.75670 -128.64701 5.10969 2.26986 -129.42222 716.99929
|
|
4525.0000 -133.57370 -128.69196 4.88174 2.31389 -128.78545 757.33603
|
|
4530.0000 -135.06418 -130.18448 4.87970 2.27960 -129.28135 719.10336
|
|
4535.0000 -134.58410 -130.00187 4.58222 2.23350 -129.94810 683.39176
|
|
4540.0000 -134.75036 -130.35530 4.39506 2.22121 -130.12586 649.44082
|
|
4545.0000 -135.06629 -130.04904 5.01724 2.24454 -129.78847 668.13819
|
|
4550.0000 -134.94832 -130.71867 4.22965 2.23378 -129.94411 681.27601
|
|
4555.0000 -135.26687 -130.16931 5.09755 2.20102 -130.41784 619.64975
|
|
4560.0000 -134.68777 -130.60529 4.08248 2.22540 -130.06532 641.09292
|
|
4565.0000 -135.83695 -131.41723 4.41973 2.14461 -131.23372 601.51363
|
|
4570.0000 -134.69748 -130.92610 3.77138 2.12777 -131.47725 578.88160
|
|
4575.0000 -135.19063 -129.85934 5.33130 2.21901 -130.15767 631.31271
|
|
4580.0000 -134.59084 -129.66173 4.92911 2.26039 -129.55926 664.67098
|
|
4585.0000 -134.23034 -129.85095 4.37939 2.28616 -129.18650 675.68804
|
|
4590.0000 -133.94263 -129.82275 4.11988 2.24350 -129.80355 667.96708
|
|
4595.0000 -135.61157 -130.90596 4.70561 2.21566 -130.20617 659.97130
|
|
4600.0000 -135.63067 -131.31263 4.31805 2.16160 -130.98796 607.47623
|
|
4605.0000 -135.50686 -129.88972 5.61713 2.20438 -130.36922 657.15221
|
|
4610.0000 -134.34156 -129.34140 5.00016 2.24731 -129.74835 692.59663
|
|
4615.0000 -134.29976 -129.93444 4.36532 2.25441 -129.64575 656.47356
|
|
4620.0000 -134.69055 -129.70065 4.98991 2.20116 -130.41587 601.26172
|
|
4625.0000 -133.44822 -127.97241 5.47582 2.30481 -128.91674 681.47608
|
|
4630.0000 -134.21394 -128.70629 5.50765 2.34706 -128.30582 740.85925
|
|
4635.0000 -133.83335 -129.15069 4.68266 2.27766 -129.30939 694.52456
|
|
4640.0000 -135.77893 -130.66991 5.10903 2.23559 -129.91797 675.68564
|
|
4645.0000 -135.71590 -130.79300 4.92290 2.19827 -130.45767 659.61705
|
|
4650.0000 -134.69107 -130.81622 3.87485 2.17569 -130.78423 630.27345
|
|
4655.0000 -135.13589 -130.29859 4.83729 2.18171 -130.69720 607.49022
|
|
4660.0000 -134.31522 -129.18420 5.13102 2.23386 -129.94286 669.45043
|
|
4665.0000 -135.51523 -129.71268 5.80256 2.25300 -129.66607 688.17011
|
|
4670.0000 -134.98041 -129.70950 5.27091 2.25660 -129.61405 697.25008
|
|
4675.0000 -134.37909 -129.92088 4.45821 2.25171 -129.68469 681.65228
|
|
4680.0000 -135.10773 -130.13176 4.97597 2.23309 -129.95404 685.83633
|
|
4685.0000 -134.03999 -129.56197 4.47802 2.27657 -129.32519 700.95663
|
|
4690.0000 -135.07743 -130.00284 5.07459 2.21317 -130.24209 644.53638
|
|
4695.0000 -135.08267 -130.53977 4.54290 2.21394 -130.23108 633.54430
|
|
4700.0000 -134.86232 -129.88116 4.98116 2.19977 -130.43599 627.38521
|
|
4705.0000 -135.02820 -129.78464 5.24356 2.26979 -129.42325 685.78215
|
|
4710.0000 -134.98540 -130.97193 4.01347 2.20174 -130.40741 623.84642
|
|
4715.0000 -134.08076 -129.73081 4.34995 2.22980 -130.00170 656.08552
|
|
4720.0000 -135.66562 -130.90287 4.76275 2.20863 -130.30777 661.18480
|
|
4725.0000 -134.19435 -129.05965 5.13470 2.22785 -130.02984 646.54053
|
|
4730.0000 -134.19116 -130.07071 4.12045 2.26088 -129.55221 694.62527
|
|
4735.0000 -134.54131 -129.83043 4.71088 2.24048 -129.84716 652.40739
|
|
4740.0000 -134.82435 -130.01135 4.81301 2.23459 -129.93238 669.61068
|
|
4745.0000 -134.71445 -129.60146 5.11299 2.24325 -129.80712 647.95818
|
|
4750.0000 -135.16537 -130.35426 4.81111 2.21826 -130.16853 650.48782
|
|
FREEZING PROCESS: loop number 20 T-loop= 622.00000000000000
|
|
main_MD> interactions number 20 at Temperature= 622.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.56860 -0.96951 -0.97275
|
|
force_rgl> df(natom) -1.42274 -2.10381 -3.53773
|
|
4755.0000 -135.52562 -130.96298 4.56264 2.18928 -130.58766 645.36214
|
|
4760.0000 -135.72527 -131.45141 4.27386 2.13648 -131.35132 597.01905
|
|
4765.0000 -136.15120 -132.16869 3.98250 2.15138 -131.13581 604.87936
|
|
4770.0000 -135.87549 -131.84632 4.02917 2.13297 -131.40206 596.34595
|
|
4775.0000 -135.45401 -131.31471 4.13930 2.13590 -131.35968 586.98318
|
|
4780.0000 -134.83017 -130.04385 4.78632 2.19739 -130.47038 622.09698
|
|
4785.0000 -134.67995 -130.43523 4.24472 2.19893 -130.44803 633.07711
|
|
4790.0000 -135.86835 -131.22490 4.64345 2.17527 -130.79033 626.26188
|
|
4795.0000 -134.54133 -130.27858 4.26275 2.19945 -130.44050 629.89481
|
|
4800.0000 -135.21349 -130.36421 4.84928 2.21254 -130.25131 649.90146
|
|
4805.0000 -136.18961 -131.28003 4.90958 2.17383 -130.81110 629.54479
|
|
4810.0000 -134.73657 -130.91768 3.81889 2.15238 -131.12132 596.63061
|
|
4815.0000 -135.33873 -131.46031 3.87842 2.15762 -131.04548 608.38888
|
|
4820.0000 -134.71650 -130.04989 4.66661 2.18593 -130.63604 624.74865
|
|
4825.0000 -134.81936 -130.88089 3.93846 2.19444 -130.51305 650.45085
|
|
4830.0000 -134.98707 -130.76753 4.21953 2.17083 -130.85455 611.59719
|
|
4835.0000 -135.44251 -130.28665 5.15586 2.17935 -130.73131 631.46737
|
|
4840.0000 -135.10615 -131.00666 4.09948 2.18476 -130.65307 611.87143
|
|
4845.0000 -135.31164 -130.90076 4.41089 2.16057 -131.00282 602.45716
|
|
4850.0000 -133.85841 -129.46716 4.39125 2.17772 -130.75483 611.32092
|
|
4855.0000 -134.40838 -130.03913 4.36925 2.19952 -130.43950 633.93811
|
|
4860.0000 -134.53025 -130.54659 3.98366 2.19388 -130.52105 630.05230
|
|
4865.0000 -134.14268 -130.30272 3.83996 2.21068 -130.27815 628.25262
|
|
4870.0000 -134.67221 -130.84806 3.82415 2.19600 -130.49050 609.33143
|
|
4875.0000 -134.06563 -129.35744 4.70818 2.21610 -130.19977 659.17716
|
|
4880.0000 -134.03841 -130.03200 4.00641 2.28110 -129.25971 683.81168
|
|
4885.0000 -133.57701 -128.85316 4.72384 2.25894 -129.58024 630.24795
|
|
4890.0000 -133.75202 -129.68488 4.06714 2.25871 -129.58350 677.38405
|
|
4895.0000 -134.60547 -130.18217 4.42330 2.24721 -129.74980 668.46504
|
|
4900.0000 -135.19860 -131.19012 4.00848 2.17357 -130.81493 608.76468
|
|
4905.0000 -136.10192 -131.78639 4.31553 2.14901 -131.17004 597.76440
|
|
4910.0000 -135.79681 -130.96082 4.83599 2.12764 -131.47908 568.78597
|
|
4915.0000 -135.53578 -131.15323 4.38255 2.15180 -131.12972 599.40946
|
|
4920.0000 -134.53737 -130.23070 4.30667 2.17103 -130.85161 612.24691
|
|
4925.0000 -135.76258 -130.86079 4.90179 2.21414 -130.22818 647.60009
|
|
4930.0000 -134.88592 -129.94517 4.94074 2.19719 -130.47320 642.19028
|
|
4935.0000 -134.49673 -130.05696 4.43977 2.23163 -129.97519 640.60929
|
|
4940.0000 -134.67159 -130.50805 4.16354 2.21502 -130.21538 641.40227
|
|
4945.0000 -134.91376 -130.05691 4.85686 2.20859 -130.30831 633.11442
|
|
4950.0000 -135.56971 -131.01025 4.55946 2.20085 -130.42036 635.52015
|
|
4955.0000 -134.86470 -131.08390 3.78080 2.14941 -131.16431 609.56524
|
|
4960.0000 -135.69855 -130.09579 5.60277 2.18509 -130.64821 614.11112
|
|
4965.0000 -135.29940 -130.78558 4.51382 2.17567 -130.78450 630.54238
|
|
4970.0000 -134.50994 -129.48238 5.02756 2.20022 -130.42943 635.68197
|
|
4975.0000 -135.10176 -131.64762 3.45414 2.20381 -130.37757 634.77761
|
|
4980.0000 -135.13409 -131.34391 3.79019 2.16041 -131.00512 558.34177
|
|
4985.0000 -136.07135 -132.01654 4.05482 2.14611 -131.21196 592.41545
|
|
4990.0000 -136.26444 -131.79356 4.47088 2.09391 -131.96693 563.47727
|
|
4995.0000 -135.62387 -132.16605 3.45782 2.08389 -132.11181 530.92338
|
|
5000.0000 -135.78283 -132.02448 3.75836 2.07510 -132.23896 537.63887
|
|
FREEZING PROCESS: loop number 21 T-loop= 597.00000000000000
|
|
main_MD> interactions number 21 at Temperature= 597.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.39372 0.24465 2.14381
|
|
force_rgl> df(natom) 0.37718 0.02804 0.45551
|
|
5005.0000 -135.88497 -131.55761 4.32736 2.12192 -131.56190 578.15121
|
|
5010.0000 -136.63913 -131.96945 4.66968 2.14094 -131.28682 594.15140
|
|
5015.0000 -135.14420 -130.72379 4.42041 2.16093 -130.99765 613.05101
|
|
5020.0000 -135.40392 -131.25032 4.15360 2.15915 -131.02348 602.52471
|
|
5025.0000 -135.28458 -130.42602 4.85855 2.17776 -130.75423 639.16718
|
|
5030.0000 -135.29694 -130.71285 4.58409 2.20493 -130.36134 680.26694
|
|
5035.0000 -135.48145 -131.86355 3.61791 2.14472 -131.23203 573.11678
|
|
5040.0000 -135.66894 -131.53611 4.13283 2.12659 -131.49434 555.58900
|
|
5045.0000 -134.54804 -129.82590 4.72214 2.21421 -130.22706 642.11839
|
|
5050.0000 -135.46787 -130.92667 4.54120 2.21870 -130.16221 648.14540
|
|
5055.0000 -135.07507 -130.88694 4.18813 2.14489 -131.22971 613.49379
|
|
5060.0000 -135.03578 -131.02095 4.01483 2.14388 -131.24432 584.69454
|
|
5065.0000 -135.27629 -131.73547 3.54082 2.13631 -131.35371 599.58019
|
|
5070.0000 -136.56883 -133.01678 3.55204 2.08608 -132.08011 546.95860
|
|
5075.0000 -134.84624 -131.17248 3.67376 2.06774 -132.34538 530.89836
|
|
5080.0000 -135.52236 -131.72511 3.79725 2.11108 -131.71857 554.55192
|
|
5085.0000 -136.25844 -132.62100 3.63743 2.08629 -132.07714 542.60631
|
|
5090.0000 -136.20704 -132.26495 3.94209 2.07425 -132.25127 547.25429
|
|
5095.0000 -135.85740 -132.10039 3.75700 2.05888 -132.47362 546.05404
|
|
5100.0000 -134.81327 -130.80678 4.00649 2.12459 -131.52325 584.67654
|
|
5105.0000 -135.61609 -131.90604 3.71005 2.12525 -131.51365 601.92748
|
|
5110.0000 -135.50335 -131.88452 3.61883 2.11416 -131.67401 572.86362
|
|
5115.0000 -135.65707 -132.25255 3.40452 2.11482 -131.66459 579.28317
|
|
5120.0000 -135.95085 -131.63486 4.31599 2.12693 -131.48943 590.76797
|
|
5125.0000 -136.40659 -131.75830 4.64829 2.14846 -131.17806 640.07827
|
|
5130.0000 -136.98586 -132.35306 4.63279 2.07614 -132.22397 611.21587
|
|
5135.0000 -137.01640 -133.23667 3.77973 2.04925 -132.61278 618.53010
|
|
5140.0000 -136.91840 -132.66218 4.25623 2.00611 -133.23674 563.31085
|
|
5145.0000 -136.70754 -132.24422 4.46332 2.05528 -132.52560 595.38051
|
|
5150.0000 -134.77490 -131.09485 3.68005 2.07064 -132.30351 597.92604
|
|
5155.0000 -136.99452 -132.48717 4.50734 2.12069 -131.57970 664.99560
|
|
5160.0000 -136.74480 -132.75405 3.99074 2.05681 -132.50354 588.47736
|
|
5165.0000 -136.34442 -132.16303 4.18139 2.05378 -132.54738 581.17752
|
|
5170.0000 -136.57742 -132.56255 4.01487 2.08257 -132.13088 631.63131
|
|
5175.0000 -137.09158 -132.88179 4.20979 2.05942 -132.46574 610.63368
|
|
5180.0000 -136.38833 -132.03191 4.35642 2.07463 -132.24573 622.76299
|
|
5185.0000 -138.10549 -133.66961 4.43588 2.03074 -132.88057 594.70439
|
|
5190.0000 -137.05301 -133.86068 3.19233 1.97741 -133.65185 548.73358
|
|
5195.0000 -137.48218 -133.31574 4.16644 1.98987 -133.47156 547.73500
|
|
5200.0000 -136.44720 -132.73129 3.71591 2.01448 -133.11574 577.90847
|
|
5205.0000 -137.32642 -133.27757 4.04885 2.03508 -132.81783 586.35852
|
|
5210.0000 -137.41473 -133.87003 3.54470 1.98649 -133.52049 546.68502
|
|
5215.0000 -137.05590 -133.52670 3.52919 1.96152 -133.88165 519.91904
|
|
5220.0000 -137.95842 -133.67638 4.28205 1.97291 -133.71689 534.83122
|
|
5225.0000 -136.49324 -131.71202 4.78122 2.05990 -132.45885 611.35098
|
|
5230.0000 -137.02072 -132.47510 4.54562 2.07562 -132.23152 627.14425
|
|
5235.0000 -136.64933 -131.95092 4.69841 2.08866 -132.04292 630.27007
|
|
5240.0000 -136.58753 -132.26251 4.32502 2.09196 -131.99512 670.72703
|
|
5245.0000 -137.43132 -133.11525 4.31607 2.04507 -132.67324 620.42572
|
|
5250.0000 -138.05105 -134.01053 4.04052 2.01780 -133.06763 616.27176
|
|
FREEZING PROCESS: loop number 22 T-loop= 572.00000000000000
|
|
main_MD> interactions number 22 at Temperature= 572.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.25899 0.86881 1.79350
|
|
force_rgl> df(natom) -1.62089 -2.28458 5.93619
|
|
5255.0000 -137.91981 -132.79380 5.12600 1.98605 -133.52680 581.55577
|
|
5260.0000 -137.93646 -132.85064 5.08583 2.03713 -132.78814 635.97839
|
|
5265.0000 -137.89135 -134.11484 3.77651 1.95807 -133.93156 574.31511
|
|
5270.0000 -137.36477 -133.54983 3.81494 2.01201 -133.15137 591.46461
|
|
5275.0000 -137.36223 -133.39279 3.96944 1.95720 -133.94416 529.78207
|
|
5280.0000 -137.07966 -132.69144 4.38821 1.98868 -133.48883 552.71714
|
|
5285.0000 -137.03708 -132.51973 4.51734 2.04369 -132.69330 601.99204
|
|
5290.0000 -136.00289 -131.66218 4.34071 2.05186 -132.57506 594.99644
|
|
5295.0000 -137.10077 -132.49779 4.60298 2.11635 -131.64233 673.70361
|
|
5300.0000 -138.56893 -135.01863 3.55030 1.96662 -133.80786 560.22164
|
|
5305.0000 -138.22840 -133.57973 4.64868 1.92423 -134.42091 534.72578
|
|
5310.0000 -138.45204 -134.58607 3.86598 1.96315 -133.85802 568.56710
|
|
5315.0000 -137.81297 -133.15628 4.65669 1.98789 -133.50025 585.29550
|
|
5320.0000 -137.35280 -132.63865 4.71415 2.01680 -133.08213 610.32395
|
|
5325.0000 -138.01465 -134.01280 4.00186 2.03877 -132.76437 622.81327
|
|
5330.0000 -137.17676 -132.21848 4.95828 2.00998 -133.18080 598.23050
|
|
5335.0000 -138.19405 -133.91295 4.28110 2.01515 -133.10593 602.06924
|
|
5340.0000 -137.84016 -133.75077 4.08940 1.98037 -133.60905 576.08937
|
|
5345.0000 -138.31202 -133.79168 4.52034 2.00103 -133.31024 599.28517
|
|
5350.0000 -137.18375 -133.60075 3.58300 1.94773 -134.08111 556.25419
|
|
5355.0000 -138.16304 -133.66806 4.49498 1.97311 -133.71400 574.35403
|
|
5360.0000 -137.66478 -133.27702 4.38775 2.00285 -133.28387 597.57998
|
|
5365.0000 -137.01271 -132.50441 4.50830 2.01573 -133.09764 605.14545
|
|
5370.0000 -137.25266 -133.85942 3.39324 2.02072 -133.02546 618.13257
|
|
5375.0000 -138.69350 -134.90269 3.79081 1.91148 -134.60531 516.83476
|
|
5380.0000 -138.00618 -134.02166 3.98452 1.91030 -134.62238 512.34207
|
|
5385.0000 -138.31344 -134.47421 3.83923 1.93604 -134.25011 543.54307
|
|
5390.0000 -138.26696 -134.67727 3.58969 1.94118 -134.17583 547.38754
|
|
5395.0000 -138.79598 -134.99549 3.80049 1.87825 -135.08598 490.90749
|
|
5400.0000 -137.70502 -133.80379 3.90123 1.94397 -134.13544 556.81634
|
|
5405.0000 -137.83052 -134.17256 3.65796 1.95360 -133.99614 557.72998
|
|
5410.0000 -137.65185 -133.88737 3.76449 1.97332 -133.71091 582.20474
|
|
5415.0000 -137.84795 -133.85042 3.99753 1.95107 -134.03276 556.64051
|
|
5420.0000 -136.72810 -132.90553 3.82257 2.01237 -133.14619 579.65891
|
|
5425.0000 -137.19013 -132.86403 4.32610 2.05246 -132.56646 608.02936
|
|
5430.0000 -137.34202 -131.94882 5.39320 2.06229 -132.42431 606.96812
|
|
5435.0000 -135.97168 -132.73758 3.23410 2.07235 -132.27875 586.15069
|
|
5440.0000 -136.06801 -132.13163 3.93638 2.06695 -132.35681 573.48851
|
|
5445.0000 -136.78078 -133.21717 3.56361 2.03335 -132.84282 541.13822
|
|
5450.0000 -137.14870 -133.39815 3.75054 2.01968 -133.04049 532.04498
|
|
5455.0000 -135.63233 -132.63401 2.99832 2.02365 -132.98310 557.46240
|
|
5460.0000 -137.14820 -133.39263 3.75557 2.03856 -132.76746 563.67900
|
|
5465.0000 -136.73399 -131.94428 4.78971 2.06817 -132.33914 593.66233
|
|
5470.0000 -135.92213 -132.11118 3.81095 2.10352 -131.82790 604.50254
|
|
5475.0000 -136.78910 -132.01204 4.77706 2.08467 -132.10059 551.80126
|
|
5480.0000 -136.45869 -131.86695 4.59174 2.10092 -131.86560 585.39858
|
|
5485.0000 -135.04683 -131.16893 3.87790 2.11061 -131.72540 643.42852
|
|
5490.0000 -135.86098 -131.50209 4.35889 2.11550 -131.65462 645.99520
|
|
5495.0000 -136.47646 -132.43941 4.03705 2.09092 -132.01017 627.56257
|
|
5500.0000 -136.58157 -133.13465 3.44692 2.02766 -132.92514 587.84274
|
|
FREEZING PROCESS: loop number 23 T-loop= 547.00000000000000
|
|
main_MD> interactions number 23 at Temperature= 547.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 4.11532 -1.87168 1.56275
|
|
force_rgl> df(natom) 0.76024 -2.26420 -1.79615
|
|
5505.0000 -137.73700 -133.78127 3.95573 2.00676 -133.22738 553.08679
|
|
5510.0000 -136.81780 -133.34910 3.46870 1.97354 -133.70777 536.39436
|
|
5515.0000 -137.95678 -133.12936 4.82741 2.00544 -133.24644 555.08253
|
|
5520.0000 -136.42570 -132.20895 4.21674 2.06969 -132.31720 609.68127
|
|
5525.0000 -137.20358 -132.90881 4.29477 2.08442 -132.10420 636.47364
|
|
5530.0000 -137.12511 -132.77744 4.34767 2.05569 -132.51973 635.37940
|
|
5535.0000 -136.61382 -133.71536 2.89847 1.98467 -133.54676 577.20412
|
|
5540.0000 -138.37507 -135.14499 3.23008 1.92935 -134.34694 531.65378
|
|
5545.0000 -137.75366 -134.45530 3.29836 1.90658 -134.67624 522.19266
|
|
5550.0000 -138.34038 -135.04634 3.29404 1.89447 -134.85134 502.16188
|
|
5555.0000 -138.04542 -134.44521 3.60021 1.89873 -134.78966 508.79569
|
|
5560.0000 -137.78581 -134.25145 3.53436 1.95673 -133.95086 561.00825
|
|
5565.0000 -137.26772 -133.87001 3.39770 1.94674 -134.09538 539.12632
|
|
5570.0000 -137.53569 -133.09411 4.44157 1.97698 -133.65810 575.18337
|
|
5575.0000 -138.02833 -133.34040 4.68793 1.96801 -133.78778 574.10898
|
|
5580.0000 -138.62426 -134.95085 3.67341 1.92267 -134.44353 530.87600
|
|
5585.0000 -138.86191 -134.77761 4.08430 1.90637 -134.67919 510.27302
|
|
5590.0000 -138.09295 -134.80173 3.29123 1.89332 -134.86796 514.86058
|
|
5595.0000 -138.72037 -134.74295 3.97742 1.89699 -134.81484 509.98066
|
|
5600.0000 -139.19582 -135.33797 3.85785 1.88112 -135.04441 501.67043
|
|
5605.0000 -137.82108 -134.27892 3.54216 1.89081 -134.90424 506.46396
|
|
5610.0000 -137.94948 -133.56094 4.38854 2.00068 -133.31523 593.66013
|
|
5615.0000 -138.11225 -134.14213 3.97012 1.93739 -134.23059 541.86250
|
|
5620.0000 -137.96025 -134.18340 3.77684 1.93939 -134.20170 536.59585
|
|
5625.0000 -138.23725 -134.05175 4.18550 1.93840 -134.21598 551.35345
|
|
5630.0000 -137.12408 -133.52159 3.60249 2.02111 -133.01982 605.37057
|
|
5635.0000 -138.00190 -134.59074 3.41116 1.97471 -133.69093 569.73493
|
|
5640.0000 -138.59706 -134.78536 3.81170 1.88930 -134.92603 500.07455
|
|
5645.0000 -138.00077 -134.46825 3.53252 1.92386 -134.42622 535.10356
|
|
5650.0000 -139.10288 -135.40822 3.69466 1.89542 -134.83757 499.65865
|
|
5655.0000 -137.91342 -133.88005 4.03337 1.89487 -134.84552 508.25039
|
|
5660.0000 -138.81296 -134.97062 3.84234 1.88138 -135.04060 494.11118
|
|
5665.0000 -137.70569 -134.90094 2.80475 1.88381 -135.00544 495.60963
|
|
5670.0000 -138.05230 -133.72433 4.32797 1.92353 -134.43102 532.36937
|
|
5675.0000 -138.43920 -134.60211 3.83709 1.91148 -134.60526 525.10561
|
|
5680.0000 -138.55413 -134.04533 4.50881 1.93903 -134.20691 544.03195
|
|
5685.0000 -137.93169 -133.61105 4.32063 1.99638 -133.37740 593.13572
|
|
5690.0000 -136.92887 -132.04242 4.88645 2.00285 -133.28391 575.20461
|
|
5695.0000 -136.59674 -133.10142 3.49532 2.03170 -132.86671 578.64666
|
|
5700.0000 -137.92834 -134.15780 3.77055 1.93470 -134.26943 502.10113
|
|
5705.0000 -137.49931 -133.47104 4.02827 1.97476 -133.69008 546.95758
|
|
5710.0000 -137.48943 -133.42585 4.06358 1.98293 -133.57195 556.05873
|
|
5715.0000 -137.52058 -133.75631 3.76427 1.98941 -133.47828 541.29831
|
|
5720.0000 -137.10461 -133.34174 3.76287 1.96138 -133.88370 480.68443
|
|
5725.0000 -136.38482 -133.23718 3.14764 2.01950 -133.04309 543.58791
|
|
5730.0000 -137.69508 -133.91524 3.77984 1.97687 -133.65958 498.43272
|
|
5735.0000 -137.44804 -133.42056 4.02748 2.02219 -133.00413 536.58183
|
|
5740.0000 -137.51535 -133.85006 3.66529 1.97807 -133.64222 510.72880
|
|
5745.0000 -136.78937 -133.31956 3.46981 1.98046 -133.60773 506.97898
|
|
5750.0000 -136.54930 -132.63834 3.91096 1.99972 -133.32917 499.93977
|
|
FREEZING PROCESS: loop number 24 T-loop= 522.00000000000000
|
|
main_MD> interactions number 24 at Temperature= 522.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.00137 1.26527 -2.34509
|
|
force_rgl> df(natom) 2.20550 0.28621 0.01312
|
|
5755.0000 -136.13355 -132.80718 3.32637 1.99778 -133.35725 496.25703
|
|
5760.0000 -136.37887 -132.59568 3.78319 2.02033 -133.03107 508.98879
|
|
5765.0000 -136.87821 -133.48719 3.39102 2.01008 -133.17938 491.08411
|
|
5770.0000 -137.82341 -133.93855 3.88486 1.99881 -133.34231 521.49523
|
|
5775.0000 -136.73664 -133.19349 3.54316 1.99681 -133.37126 514.14500
|
|
5780.0000 -136.20136 -132.41627 3.78510 2.03602 -132.80417 560.02937
|
|
5785.0000 -136.10155 -131.84544 4.25611 2.09582 -131.93929 568.42285
|
|
5790.0000 -136.72237 -133.09018 3.63218 2.05218 -132.57040 497.70129
|
|
5795.0000 -136.79146 -132.95478 3.83668 2.05195 -132.57379 509.71460
|
|
5800.0000 -137.28182 -133.98677 3.29504 1.96613 -133.81495 455.30930
|
|
5805.0000 -136.51577 -133.12623 3.38954 2.00525 -133.24912 486.04962
|
|
5810.0000 -136.22863 -132.25371 3.97492 2.03932 -132.75641 508.71943
|
|
5815.0000 -136.17186 -131.99181 4.18005 2.07067 -132.30306 535.67477
|
|
5820.0000 -136.88926 -133.46389 3.42536 2.08570 -132.08574 561.72107
|
|
5825.0000 -136.84270 -133.74942 3.09329 2.03366 -132.83828 515.26173
|
|
5830.0000 -137.26003 -133.07414 4.18589 1.98732 -133.50854 505.21352
|
|
5835.0000 -137.83889 -134.07087 3.76802 2.01553 -133.10055 565.55470
|
|
5840.0000 -137.58262 -133.78405 3.79857 1.95567 -133.96622 520.14095
|
|
5845.0000 -137.53059 -133.47151 4.05908 1.97348 -133.70861 535.39980
|
|
5850.0000 -137.35233 -133.23752 4.11482 2.00621 -133.23526 562.78825
|
|
5855.0000 -138.03360 -133.67004 4.36356 1.97835 -133.63820 540.09686
|
|
5860.0000 -137.61535 -133.56777 4.04758 2.00881 -133.19764 568.58245
|
|
5865.0000 -137.48690 -134.18508 3.30182 1.94750 -134.08442 515.20620
|
|
5870.0000 -136.95923 -133.42014 3.53908 1.96146 -133.88249 522.20989
|
|
5875.0000 -138.06313 -134.47392 3.58922 1.96251 -133.86734 518.38369
|
|
5880.0000 -137.14088 -133.90056 3.24032 1.94819 -134.07438 512.79972
|
|
5885.0000 -137.81489 -133.86925 3.94564 1.98418 -133.55396 552.85275
|
|
5890.0000 -138.23377 -134.54231 3.69146 1.92653 -134.38772 490.06937
|
|
5895.0000 -137.67614 -134.60811 3.06803 1.94122 -134.17524 512.07989
|
|
5900.0000 -137.49365 -133.54707 3.94659 1.96666 -133.80733 531.71725
|
|
5905.0000 -137.45226 -134.09394 3.35832 1.95974 -133.90740 517.98460
|
|
5910.0000 -138.36297 -135.30038 3.06259 1.91152 -134.60475 481.41179
|
|
5915.0000 -137.63594 -134.30193 3.33401 1.87970 -135.06498 451.07194
|
|
5920.0000 -137.53501 -133.71285 3.82216 1.94208 -134.16280 517.34188
|
|
5925.0000 -137.38194 -133.06827 4.31367 1.94688 -134.09335 523.75977
|
|
5930.0000 -137.80498 -134.25104 3.55394 1.96733 -133.79754 540.10453
|
|
5935.0000 -138.38700 -134.57975 3.80725 1.92249 -134.44613 492.64280
|
|
5940.0000 -137.92949 -134.54402 3.38548 1.93022 -134.33432 498.74015
|
|
5945.0000 -137.74683 -134.29543 3.45140 1.93306 -134.29317 503.89747
|
|
5950.0000 -137.11743 -133.96318 3.15426 1.98591 -133.52883 557.92645
|
|
5955.0000 -138.14579 -134.37553 3.77026 1.95391 -133.99169 518.85189
|
|
5960.0000 -138.22008 -134.99380 3.22627 1.91702 -134.52519 493.93282
|
|
5965.0000 -138.24566 -134.81709 3.42857 1.88676 -134.96276 456.15660
|
|
5970.0000 -138.07526 -134.74103 3.33423 1.89085 -134.90373 470.92689
|
|
5975.0000 -137.44877 -133.69256 3.75621 1.94361 -134.14068 507.89889
|
|
5980.0000 -137.08981 -133.58562 3.50419 1.97644 -133.66587 544.86188
|
|
5985.0000 -137.47470 -133.85999 3.61470 1.95656 -133.95338 519.74212
|
|
5990.0000 -137.42863 -133.45701 3.97162 1.98872 -133.48825 551.34041
|
|
5995.0000 -138.28798 -134.38153 3.90645 1.93904 -134.20679 503.96550
|
|
6000.0000 -137.62364 -134.22474 3.39889 1.92711 -134.37922 501.54301
|
|
FREEZING PROCESS: loop number 25 T-loop= 497.00000000000000
|
|
main_MD> interactions number 25 at Temperature= 497.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.91739 -0.78096 -1.12731
|
|
force_rgl> df(natom) -1.48835 3.79048 0.71981
|
|
6005.0000 -137.57878 -133.85898 3.71981 1.94984 -134.05052 498.84763
|
|
6010.0000 -137.95251 -134.98331 2.96920 1.96402 -133.84540 530.09884
|
|
6015.0000 -137.93263 -134.54752 3.38511 1.89930 -134.78152 475.77559
|
|
6020.0000 -137.23494 -133.78761 3.44733 1.93424 -134.27610 501.50962
|
|
6025.0000 -138.15132 -134.28486 3.86646 1.95983 -133.90600 530.58282
|
|
6030.0000 -137.09587 -133.35568 3.74020 1.94498 -134.12076 500.56079
|
|
6035.0000 -138.11600 -134.32855 3.78745 1.95290 -134.00627 503.76809
|
|
6040.0000 -137.83388 -133.91679 3.91710 1.95154 -134.02599 517.69817
|
|
6045.0000 -137.59636 -134.56242 3.03394 1.93819 -134.21904 500.70860
|
|
6050.0000 -137.93405 -134.15194 3.78212 1.91419 -134.56608 489.23380
|
|
6055.0000 -137.07894 -133.88833 3.19061 1.97385 -133.70329 537.98041
|
|
6060.0000 -138.14165 -134.11512 4.02653 1.95125 -134.03009 512.33162
|
|
6065.0000 -138.32005 -134.47218 3.84787 1.89735 -134.80963 474.50618
|
|
6070.0000 -138.21740 -134.78424 3.43316 1.88867 -134.93521 460.27277
|
|
6075.0000 -137.72378 -133.85927 3.86451 1.94624 -134.10256 519.77037
|
|
6080.0000 -137.75671 -134.56947 3.18724 1.93521 -134.26210 507.94400
|
|
6085.0000 -138.84275 -134.95746 3.88529 1.92218 -134.45062 491.49640
|
|
6090.0000 -138.35113 -135.13785 3.21329 1.88213 -135.02975 450.40567
|
|
6095.0000 -138.04486 -134.20611 3.83875 1.88599 -134.97401 457.99591
|
|
6100.0000 -137.48886 -134.03948 3.44939 1.93611 -134.24918 494.88588
|
|
6105.0000 -137.51399 -134.06729 3.44670 1.95480 -133.97874 526.72484
|
|
6110.0000 -138.26176 -134.86557 3.39620 1.93623 -134.24733 507.48499
|
|
6115.0000 -138.16478 -135.13405 3.03073 1.88425 -134.99914 466.67373
|
|
6120.0000 -138.40501 -134.61921 3.78581 1.91782 -134.51356 492.54482
|
|
6125.0000 -138.52285 -134.37674 4.14611 1.89661 -134.82033 467.40634
|
|
6130.0000 -138.28319 -134.67175 3.61144 1.92094 -134.46849 484.11289
|
|
6135.0000 -138.12865 -134.90216 3.22649 1.90205 -134.74172 465.57535
|
|
6140.0000 -138.19072 -134.76091 3.42981 1.89589 -134.83076 460.35161
|
|
6145.0000 -138.03914 -134.74216 3.29699 1.87778 -135.09268 455.17966
|
|
6150.0000 -137.20477 -133.64283 3.56194 1.95909 -133.91680 534.54363
|
|
6155.0000 -137.38109 -133.96470 3.41639 1.95477 -133.97923 523.64460
|
|
6160.0000 -137.38033 -134.00649 3.37384 1.93144 -134.31661 502.74938
|
|
6165.0000 -138.14998 -134.84297 3.30701 1.93495 -134.26589 502.25104
|
|
6170.0000 -137.69211 -134.30411 3.38800 1.90995 -134.62751 477.27522
|
|
6175.0000 -138.14574 -134.26701 3.87873 1.92554 -134.40203 497.96126
|
|
6180.0000 -137.84442 -135.01227 2.83215 1.93187 -134.31040 496.98930
|
|
6185.0000 -137.81348 -134.74858 3.06490 1.88834 -134.93996 462.40952
|
|
6190.0000 -137.96496 -134.89895 3.06601 1.91766 -134.51601 493.15122
|
|
6195.0000 -137.60867 -133.12502 4.48365 1.95355 -133.99687 524.34553
|
|
6200.0000 -137.12451 -133.67560 3.44891 2.00767 -133.21415 561.14988
|
|
6205.0000 -138.21260 -134.30125 3.91135 1.94384 -134.13729 523.25787
|
|
6210.0000 -138.14743 -134.85050 3.29693 1.92591 -134.39668 506.58033
|
|
6215.0000 -138.55899 -135.15028 3.40871 1.88929 -134.92631 469.98505
|
|
6220.0000 -137.88721 -134.22922 3.65799 1.94279 -134.15248 519.41595
|
|
6225.0000 -138.10188 -134.80792 3.29396 1.91089 -134.61382 489.93572
|
|
6230.0000 -137.92969 -135.00353 2.92617 1.90064 -134.76209 482.13983
|
|
6235.0000 -138.32377 -134.77664 3.54713 1.91349 -134.57618 493.18085
|
|
6240.0000 -138.41213 -134.97451 3.43763 1.90183 -134.74484 469.11681
|
|
6245.0000 -138.56286 -135.43652 3.12634 1.86741 -135.24272 447.84746
|
|
6250.0000 -137.92317 -134.83483 3.08834 1.90368 -134.71815 474.23563
|
|
FREEZING PROCESS: loop number 26 T-loop= 472.00000000000000
|
|
main_MD> interactions number 26 at Temperature= 472.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -3.39890 3.24282 0.75679
|
|
force_rgl> df(natom) -0.49511 1.69202 1.25079
|
|
6255.0000 -137.83569 -134.41300 3.42269 1.90912 -134.63948 481.37418
|
|
6260.0000 -138.80785 -134.89838 3.90946 1.91162 -134.60336 482.54434
|
|
6265.0000 -138.59468 -135.11103 3.48365 1.90187 -134.74423 477.57225
|
|
6270.0000 -137.83305 -134.71351 3.11954 1.86337 -135.30104 434.71343
|
|
6275.0000 -138.10709 -134.57421 3.53288 1.92031 -134.47769 491.49313
|
|
6280.0000 -138.05523 -134.78842 3.26681 1.90610 -134.68310 456.55556
|
|
6285.0000 -137.91704 -134.79709 3.11994 1.93155 -134.31509 506.16191
|
|
6290.0000 -138.27873 -135.01470 3.26402 1.89283 -134.87510 464.58929
|
|
6295.0000 -138.52661 -135.15920 3.36741 1.85285 -135.45325 428.07967
|
|
6300.0000 -138.24781 -134.69626 3.55154 1.89906 -134.78498 474.65630
|
|
6305.0000 -137.65506 -134.48870 3.16636 1.90782 -134.65824 474.49361
|
|
6310.0000 -138.17918 -134.37718 3.80201 1.90600 -134.68456 473.92221
|
|
6315.0000 -137.81981 -134.26177 3.55804 1.93758 -134.22787 501.98567
|
|
6320.0000 -137.82051 -133.85894 3.96156 1.95231 -134.01478 526.69799
|
|
6325.0000 -137.92240 -134.70472 3.21768 1.92899 -134.35215 508.06892
|
|
6330.0000 -138.37556 -135.45103 2.92453 1.86001 -135.34969 433.73236
|
|
6335.0000 -137.88535 -134.04861 3.83673 1.89791 -134.80158 473.82234
|
|
6340.0000 -138.25385 -134.36180 3.89205 1.97487 -133.68848 543.76529
|
|
6345.0000 -137.51862 -134.25743 3.26118 1.91741 -134.51953 492.32839
|
|
6350.0000 -138.81552 -135.62512 3.19040 1.87089 -135.19242 455.28874
|
|
6355.0000 -138.28391 -135.43600 2.84790 1.86652 -135.25559 445.24576
|
|
6360.0000 -138.49009 -134.73543 3.75465 1.87417 -135.14487 443.68952
|
|
6365.0000 -138.72813 -135.52795 3.20018 1.82665 -135.83214 403.67785
|
|
6370.0000 -138.32077 -135.14556 3.17521 1.86244 -135.31451 443.45452
|
|
6375.0000 -138.59398 -135.48632 3.10766 1.84360 -135.58699 419.05687
|
|
6380.0000 -138.76922 -135.34824 3.42098 1.89388 -134.85989 461.15614
|
|
6385.0000 -138.25352 -134.53976 3.71376 1.89692 -134.81595 474.99626
|
|
6390.0000 -137.74227 -134.69152 3.05074 1.90316 -134.72567 472.93786
|
|
6395.0000 -138.16196 -135.36873 2.79323 1.90705 -134.66935 478.23636
|
|
6400.0000 -138.52367 -135.62164 2.90202 1.87737 -135.09868 452.74538
|
|
6405.0000 -138.40627 -134.70062 3.70565 1.89119 -134.89883 463.88330
|
|
6410.0000 -138.15100 -134.59461 3.55639 1.91317 -134.58083 485.73879
|
|
6415.0000 -137.82882 -134.63676 3.19206 1.91774 -134.51475 487.57685
|
|
6420.0000 -138.11311 -135.03099 3.08212 1.90267 -134.73267 475.85451
|
|
6425.0000 -138.70432 -135.24769 3.45664 1.86798 -135.23442 446.54633
|
|
6430.0000 -137.68771 -134.84647 2.84124 1.89432 -134.85346 465.82701
|
|
6435.0000 -138.27366 -134.73348 3.54019 1.90332 -134.72337 481.67180
|
|
6440.0000 -138.35941 -134.67454 3.68487 1.93915 -134.20520 506.54348
|
|
6445.0000 -138.55872 -134.20329 4.35543 1.87737 -135.09860 452.82418
|
|
6450.0000 -137.63126 -134.92462 2.70665 1.91172 -134.60188 473.05529
|
|
6455.0000 -137.51914 -134.09273 3.42642 1.90914 -134.63922 483.48428
|
|
6460.0000 -138.69320 -135.14152 3.55168 1.91392 -134.57009 485.60177
|
|
6465.0000 -137.98873 -135.13969 2.84904 1.88292 -135.01836 460.79406
|
|
6470.0000 -137.72786 -134.59322 3.13464 1.88202 -135.03134 463.70880
|
|
6475.0000 -138.40281 -134.69247 3.71034 1.90484 -134.70134 478.89956
|
|
6480.0000 -138.12225 -134.40504 3.71721 1.91305 -134.58259 483.48524
|
|
6485.0000 -138.62006 -134.30173 4.31833 1.92460 -134.41562 505.82170
|
|
6490.0000 -137.75676 -134.43701 3.31975 1.92821 -134.36331 502.92803
|
|
6495.0000 -137.59315 -134.45263 3.14052 1.90730 -134.66573 478.40026
|
|
6500.0000 -137.46145 -133.66434 3.79711 1.93654 -134.24295 495.51343
|
|
FREEZING PROCESS: loop number 27 T-loop= 447.00000000000000
|
|
main_MD> interactions number 27 at Temperature= 447.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.19981 1.90276 -1.78444
|
|
force_rgl> df(natom) 2.46247 0.03241 -0.33456
|
|
6505.0000 -138.59240 -135.44851 3.14389 1.91090 -134.61372 490.47551
|
|
6510.0000 -138.47157 -135.19032 3.28125 1.83271 -135.74449 416.36721
|
|
6515.0000 -138.62259 -135.11136 3.51123 1.86170 -135.32530 436.85857
|
|
6520.0000 -138.04999 -135.01399 3.03600 1.84530 -135.56246 421.54793
|
|
6525.0000 -138.04439 -134.59525 3.44915 1.89075 -134.90520 464.24701
|
|
6530.0000 -138.17103 -135.33714 2.83389 1.88946 -134.92372 459.85737
|
|
6535.0000 -138.25150 -135.36838 2.88312 1.88206 -135.03086 452.13257
|
|
6540.0000 -137.37571 -134.21980 3.15592 1.88940 -134.92465 454.33432
|
|
6545.0000 -138.25149 -134.95399 3.29750 1.92078 -134.47081 477.00406
|
|
6550.0000 -138.46051 -134.99043 3.47008 1.87795 -135.09032 457.98664
|
|
6555.0000 -138.61254 -135.94895 2.66359 1.85136 -135.47478 429.54450
|
|
6560.0000 -138.62326 -135.71156 2.91171 1.82739 -135.82149 405.90018
|
|
6565.0000 -138.65947 -134.88559 3.77388 1.87627 -135.11456 458.30637
|
|
6570.0000 -138.52454 -134.62941 3.89513 1.89628 -134.82514 476.24163
|
|
6575.0000 -139.15952 -135.52221 3.63731 1.87030 -135.20088 445.99920
|
|
6580.0000 -138.01610 -134.61434 3.40175 1.86725 -135.24498 446.59780
|
|
6585.0000 -138.56257 -134.85891 3.70366 1.89210 -134.88562 469.77075
|
|
6590.0000 -138.07493 -135.13425 2.94068 1.87942 -135.06895 452.33775
|
|
6595.0000 -138.33830 -135.50302 2.83528 1.84382 -135.58386 422.81371
|
|
6600.0000 -138.59060 -135.94669 2.64391 1.84006 -135.63829 422.78260
|
|
6605.0000 -138.62262 -135.59135 3.03127 1.82640 -135.83586 405.41380
|
|
6610.0000 -138.98265 -136.24257 2.74008 1.83549 -135.70431 413.90222
|
|
6615.0000 -138.00579 -135.00896 2.99683 1.86435 -135.28698 446.02991
|
|
6620.0000 -138.29352 -135.18721 3.10631 1.87807 -135.08850 442.99272
|
|
6625.0000 -138.62348 -136.24669 2.37678 1.84695 -135.53865 421.16289
|
|
6630.0000 -138.59755 -136.12077 2.47679 1.79991 -136.21887 376.21391
|
|
6635.0000 -138.76869 -135.29012 3.47857 1.83040 -135.77787 411.01271
|
|
6640.0000 -138.15315 -135.23668 2.91647 1.86299 -135.30654 438.16411
|
|
6645.0000 -138.25523 -135.27987 2.97537 1.87146 -135.18405 446.14524
|
|
6650.0000 -138.29306 -135.61191 2.68115 1.84271 -135.59992 426.93333
|
|
6655.0000 -138.39098 -135.31848 3.07251 1.83874 -135.65737 410.67943
|
|
6660.0000 -137.92426 -135.12486 2.79940 1.88629 -134.96959 453.68286
|
|
6665.0000 -138.56246 -135.54763 3.01484 1.85661 -135.39893 432.80808
|
|
6670.0000 -138.06581 -135.10604 2.95977 1.88052 -135.05313 450.40713
|
|
6675.0000 -138.54200 -135.47446 3.06754 1.88262 -135.02273 452.60770
|
|
6680.0000 -138.36305 -135.27084 3.09220 1.83137 -135.76386 420.73611
|
|
6685.0000 -137.83536 -134.95513 2.88023 1.90704 -134.66952 485.37367
|
|
6690.0000 -138.49564 -135.52742 2.96822 1.89029 -134.91177 461.76538
|
|
6695.0000 -138.59850 -135.67756 2.92094 1.83726 -135.67868 423.21185
|
|
6700.0000 -139.05491 -136.13678 2.91812 1.82769 -135.81712 413.74414
|
|
6705.0000 -138.72100 -136.28480 2.43620 1.81973 -135.93226 402.24298
|
|
6710.0000 -138.43381 -135.61510 2.81871 1.81122 -136.05536 392.09180
|
|
6715.0000 -138.26099 -135.02634 3.23465 1.85158 -135.47161 432.71405
|
|
6720.0000 -137.81498 -134.85012 2.96486 1.88677 -134.96269 457.24089
|
|
6725.0000 -137.99483 -135.45506 2.53977 1.87495 -135.13368 448.60952
|
|
6730.0000 -138.38755 -135.49686 2.89069 1.85852 -135.37128 432.46404
|
|
6735.0000 -138.50725 -135.65839 2.84885 1.84587 -135.55417 422.49999
|
|
6740.0000 -137.95815 -135.67601 2.28214 1.84692 -135.53906 422.24616
|
|
6745.0000 -138.54448 -135.72789 2.81658 1.83931 -135.64911 421.15770
|
|
6750.0000 -138.29917 -134.87155 3.42762 1.87827 -135.08568 445.42375
|
|
FREEZING PROCESS: loop number 28 T-loop= 422.00000000000000
|
|
main_MD> interactions number 28 at Temperature= 422.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -3.51566 -0.76797 1.12799
|
|
force_rgl> df(natom) 0.72348 -2.52631 0.44904
|
|
6755.0000 -139.22944 -136.26736 2.96209 1.85770 -135.38309 435.72931
|
|
6760.0000 -139.03105 -135.84990 3.18115 1.81324 -136.02606 398.36478
|
|
6765.0000 -139.19570 -136.43678 2.75892 1.79740 -136.25519 377.91201
|
|
6770.0000 -138.55680 -135.41974 3.13706 1.81041 -136.06707 390.04223
|
|
6775.0000 -138.83345 -135.31610 3.51735 1.87822 -135.08630 456.22643
|
|
6780.0000 -138.81471 -135.89967 2.91504 1.83047 -135.77686 411.60327
|
|
6785.0000 -138.23544 -135.33581 2.89963 1.83496 -135.71193 413.65746
|
|
6790.0000 -138.27299 -135.31171 2.96128 1.83433 -135.72103 414.83989
|
|
6795.0000 -137.94246 -134.29432 3.64814 1.89927 -134.78190 477.17877
|
|
6800.0000 -137.56717 -134.36194 3.20523 1.93743 -134.23005 510.51965
|
|
6805.0000 -138.89463 -135.68297 3.21166 1.87786 -135.09156 452.07492
|
|
6810.0000 -138.22554 -135.25848 2.96706 1.86258 -135.31252 440.59216
|
|
6815.0000 -138.46738 -135.21458 3.25280 1.86856 -135.22607 445.66266
|
|
6820.0000 -138.25726 -135.11386 3.14340 1.86082 -135.33801 439.66577
|
|
6825.0000 -137.58203 -134.54870 3.03333 1.87674 -135.10769 461.23418
|
|
6830.0000 -139.58480 -136.20806 3.37674 1.86513 -135.27559 461.59487
|
|
6835.0000 -139.08338 -136.25238 2.83100 1.78102 -136.49215 408.02295
|
|
6840.0000 -138.97544 -136.17457 2.80087 1.81735 -135.96667 438.86460
|
|
6845.0000 -138.35543 -135.62007 2.73536 1.81371 -136.01927 433.63669
|
|
6850.0000 -139.72149 -136.20892 3.51257 1.81355 -136.02167 432.04599
|
|
6855.0000 -139.11393 -136.63304 2.48089 1.76815 -136.67830 389.20927
|
|
6860.0000 -139.50070 -136.79568 2.70502 1.75461 -136.87412 374.56188
|
|
6865.0000 -139.61772 -136.77877 2.83894 1.76847 -136.67363 395.57673
|
|
6870.0000 -139.03198 -136.04547 2.98651 1.78153 -136.48472 404.87029
|
|
6875.0000 -139.64462 -136.21273 3.43189 1.80692 -136.11757 428.29915
|
|
6880.0000 -139.81191 -135.98985 3.82206 1.80044 -136.21121 422.33500
|
|
6885.0000 -139.06220 -135.88359 3.17861 1.80228 -136.18465 425.79589
|
|
6890.0000 -138.62323 -135.32779 3.29544 1.84271 -135.59988 464.45917
|
|
6895.0000 -139.38277 -136.39914 2.98363 1.84764 -135.52855 458.64726
|
|
6900.0000 -139.15482 -136.09873 3.05609 1.80237 -136.18336 424.12929
|
|
6905.0000 -138.35403 -135.31237 3.04167 1.83535 -135.70639 444.09039
|
|
6910.0000 -138.79250 -135.52506 3.26744 1.85086 -135.48210 462.55609
|
|
6915.0000 -139.15365 -135.28224 3.87141 1.83074 -135.77304 446.66308
|
|
6920.0000 -139.63814 -136.00405 3.63410 1.81860 -135.94857 439.58784
|
|
6925.0000 -139.36901 -136.47942 2.88959 1.80578 -136.13401 425.75147
|
|
6930.0000 -139.40197 -136.89783 2.50414 1.77568 -136.56935 403.85192
|
|
6935.0000 -138.97375 -136.13289 2.84086 1.76132 -136.77706 383.97279
|
|
6940.0000 -138.54626 -135.64241 2.90385 1.81381 -136.01789 432.59581
|
|
6945.0000 -139.07178 -136.23189 2.83989 1.81628 -135.98212 432.02955
|
|
6950.0000 -139.32188 -137.03803 2.28386 1.76761 -136.68596 389.97353
|
|
6955.0000 -139.44068 -136.94858 2.49210 1.71597 -137.43282 340.65864
|
|
6960.0000 -139.55370 -136.57675 2.97695 1.76437 -136.73294 387.87572
|
|
6965.0000 -138.68837 -135.42687 3.26150 1.78233 -136.47318 406.69914
|
|
6970.0000 -139.34601 -136.26380 3.08221 1.83175 -135.75840 450.66691
|
|
6975.0000 -139.82241 -136.67551 3.14690 1.77196 -136.62311 397.53807
|
|
6980.0000 -139.21474 -136.38503 2.82971 1.79471 -136.29416 414.25143
|
|
6985.0000 -139.51858 -136.52522 2.99336 1.76313 -136.75079 391.32820
|
|
6990.0000 -139.52344 -136.82680 2.69664 1.76161 -136.77288 385.30941
|
|
6995.0000 -139.17898 -136.14417 3.03480 1.75901 -136.81037 380.18428
|
|
7000.0000 -139.49266 -136.20675 3.28591 1.82113 -135.91197 439.60429
|
|
FREEZING PROCESS: loop number 29 T-loop= 397.00000000000000
|
|
main_MD> interactions number 29 at Temperature= 397.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.90092 1.89609 -1.02224
|
|
force_rgl> df(natom) 2.42231 0.57041 -2.45242
|
|
7005.0000 -139.47632 -137.03282 2.44350 1.77190 -136.62398 391.86818
|
|
7010.0000 -139.37941 -136.11873 3.26068 1.76320 -136.74984 385.37533
|
|
7015.0000 -139.55215 -136.66542 2.88673 1.80177 -136.19201 425.36687
|
|
7020.0000 -140.42410 -137.07322 3.35088 1.73562 -137.14862 361.46925
|
|
7025.0000 -139.38762 -136.62371 2.76391 1.74827 -136.96570 369.43970
|
|
7030.0000 -139.19301 -136.29177 2.90124 1.78342 -136.45740 400.99035
|
|
7035.0000 -139.53158 -136.70237 2.82920 1.77493 -136.58016 397.96014
|
|
7040.0000 -139.33056 -136.93777 2.39279 1.75194 -136.91271 376.69467
|
|
7045.0000 -139.43297 -136.69651 2.73646 1.75905 -136.80983 381.42091
|
|
7050.0000 -138.84252 -136.28446 2.55805 1.79104 -136.34712 413.92887
|
|
7055.0000 -139.44097 -136.55433 2.88665 1.77134 -136.63208 390.51941
|
|
7060.0000 -139.30589 -136.31254 2.99334 1.81059 -136.06439 432.27274
|
|
7065.0000 -139.52461 -136.94336 2.58124 1.77707 -136.54918 406.63048
|
|
7070.0000 -139.65963 -136.89542 2.76420 1.75852 -136.81753 382.20049
|
|
7075.0000 -139.47416 -136.59427 2.87989 1.74741 -136.97821 374.17720
|
|
7080.0000 -139.80630 -136.72295 3.08335 1.74036 -137.08016 361.81507
|
|
7085.0000 -139.45052 -136.63381 2.81672 1.77296 -136.60863 398.97048
|
|
7090.0000 -139.06453 -136.26925 2.79528 1.78648 -136.41312 405.68870
|
|
7095.0000 -139.20703 -136.32446 2.88257 1.79640 -136.26972 412.00946
|
|
7100.0000 -139.11478 -136.40422 2.71055 1.78855 -136.38325 406.85617
|
|
7105.0000 -139.76519 -136.75241 3.01278 1.77300 -136.60802 396.73512
|
|
7110.0000 -139.01206 -136.21085 2.80121 1.78229 -136.47377 403.94432
|
|
7115.0000 -139.84339 -137.37556 2.46783 1.74103 -137.07050 364.65031
|
|
7120.0000 -139.19319 -136.55272 2.64047 1.73524 -137.15414 359.21194
|
|
7125.0000 -139.35532 -136.45679 2.89853 1.77176 -136.62599 391.35838
|
|
7130.0000 -139.52348 -136.05144 3.47204 1.79889 -136.23361 419.17803
|
|
7135.0000 -139.57005 -136.72551 2.84454 1.76693 -136.69586 393.59154
|
|
7140.0000 -139.58288 -137.33748 2.24540 1.76959 -136.65734 393.27336
|
|
7145.0000 -139.65681 -137.04038 2.61642 1.72145 -137.35367 347.79135
|
|
7150.0000 -139.33714 -136.25662 3.08053 1.76447 -136.73147 383.87228
|
|
7155.0000 -139.22073 -136.45883 2.76189 1.77392 -136.59477 399.85156
|
|
7160.0000 -139.02768 -136.28910 2.73857 1.77323 -136.60478 392.20056
|
|
7165.0000 -139.45217 -136.21266 3.23951 1.79565 -136.28049 412.86594
|
|
7170.0000 -139.32783 -136.49491 2.83292 1.79794 -136.24736 418.79301
|
|
7175.0000 -139.42229 -136.24525 3.17704 1.77521 -136.57618 395.81518
|
|
7180.0000 -138.94876 -135.86960 3.07916 1.80841 -136.09603 433.27433
|
|
7185.0000 -139.27555 -136.17695 3.09860 1.80924 -136.08392 429.83793
|
|
7190.0000 -139.15175 -136.26151 2.89024 1.77882 -136.52389 399.76519
|
|
7195.0000 -139.90058 -137.39741 2.50317 1.75491 -136.86969 376.72258
|
|
7200.0000 -139.82139 -137.07970 2.74169 1.74002 -137.08504 362.69189
|
|
7205.0000 -139.60776 -136.61351 2.99426 1.77235 -136.61741 397.27727
|
|
7210.0000 -139.44994 -137.02103 2.42891 1.75679 -136.84257 379.38781
|
|
7215.0000 -139.75652 -136.84522 2.91131 1.77036 -136.64625 390.92386
|
|
7220.0000 -139.30545 -136.89093 2.41452 1.75330 -136.89301 382.34531
|
|
7225.0000 -139.82431 -137.03077 2.79354 1.73949 -137.09265 361.20554
|
|
7230.0000 -139.85475 -136.75516 3.09959 1.75238 -136.90624 373.64543
|
|
7235.0000 -139.67762 -136.78505 2.89257 1.75029 -136.93647 375.40877
|
|
7240.0000 -139.61671 -136.84250 2.77421 1.76751 -136.68742 392.98907
|
|
7245.0000 -139.82564 -137.35994 2.46570 1.74056 -137.07729 363.66886
|
|
7250.0000 -139.82494 -137.30826 2.51668 1.72574 -137.29159 347.56736
|
|
FREEZING PROCESS: loop number 30 T-loop= 372.00000000000000
|
|
main_MD> interactions number 30 at Temperature= 372.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.67036 -2.55303 -0.20717
|
|
force_rgl> df(natom) 0.73380 0.77860 -0.23947
|
|
7255.0000 -139.43960 -137.02508 2.41451 1.73457 -137.16382 361.26269
|
|
7260.0000 -139.75403 -137.28355 2.47048 1.73203 -137.20064 355.82843
|
|
7265.0000 -139.27476 -136.70347 2.57129 1.74576 -137.00200 369.06880
|
|
7270.0000 -139.71986 -136.58256 3.13730 1.75408 -136.88166 373.38096
|
|
7275.0000 -139.55416 -136.95465 2.59951 1.74936 -136.95003 374.67629
|
|
7280.0000 -139.97869 -137.48216 2.49653 1.73033 -137.22514 356.83510
|
|
7285.0000 -140.03231 -137.51597 2.51634 1.70948 -137.52679 333.03466
|
|
7290.0000 -139.80497 -137.20193 2.60304 1.73350 -137.17929 362.22627
|
|
7295.0000 -139.57684 -137.23902 2.33783 1.71221 -137.48725 346.98981
|
|
7300.0000 -140.07621 -137.52024 2.55597 1.73200 -137.20099 360.57668
|
|
7305.0000 -139.44251 -137.03079 2.41172 1.71993 -137.37562 345.03415
|
|
7310.0000 -140.20690 -137.91258 2.29432 1.69568 -137.72638 320.12239
|
|
7315.0000 -139.56330 -136.06491 3.49839 1.74408 -137.02635 374.57696
|
|
7320.0000 -139.85056 -137.48414 2.36642 1.76028 -136.79199 387.85151
|
|
7325.0000 -139.45560 -136.86169 2.59391 1.73074 -137.21925 353.93655
|
|
7330.0000 -139.50498 -136.97105 2.53393 1.75233 -136.90699 378.69735
|
|
7335.0000 -139.69880 -136.91325 2.78556 1.74979 -136.94371 372.41749
|
|
7340.0000 -139.27415 -137.17885 2.09530 1.73404 -137.17147 356.38704
|
|
7345.0000 -139.95930 -137.80322 2.15608 1.70939 -137.52809 334.20502
|
|
7350.0000 -139.72712 -137.41844 2.30868 1.71394 -137.46225 339.85000
|
|
7355.0000 -140.17056 -137.88087 2.28969 1.73920 -137.09684 364.04074
|
|
7360.0000 -139.91423 -137.42197 2.49226 1.70464 -137.59675 330.42914
|
|
7365.0000 -139.97101 -137.57201 2.39900 1.69584 -137.72401 323.19149
|
|
7370.0000 -139.51262 -137.50198 2.01064 1.72849 -137.25178 351.98090
|
|
7375.0000 -139.66695 -136.63831 3.02864 1.76037 -136.79073 383.40248
|
|
7380.0000 -139.21720 -136.59837 2.61883 1.77275 -136.61173 392.47907
|
|
7385.0000 -139.95530 -137.08623 2.86907 1.76923 -136.66255 388.01557
|
|
7390.0000 -139.83255 -137.39874 2.43381 1.75850 -136.81786 381.17111
|
|
7395.0000 -140.14031 -137.49302 2.64729 1.72360 -137.32248 349.09618
|
|
7400.0000 -139.93503 -137.65135 2.28368 1.70520 -137.58868 331.19040
|
|
7405.0000 -139.93427 -137.41363 2.52064 1.72212 -137.34386 345.42701
|
|
7410.0000 -140.05523 -137.81902 2.23621 1.71130 -137.50047 335.04258
|
|
7415.0000 -140.23507 -137.46818 2.76688 1.69259 -137.77101 318.69390
|
|
7420.0000 -139.41097 -136.81724 2.59373 1.73719 -137.12595 364.40454
|
|
7425.0000 -139.55498 -136.81412 2.74086 1.76971 -136.65572 390.39474
|
|
7430.0000 -139.64808 -137.19836 2.44972 1.74883 -136.95759 368.83446
|
|
7435.0000 -139.43746 -136.85185 2.58561 1.74828 -136.96552 371.99545
|
|
7440.0000 -139.60729 -136.78216 2.82513 1.74766 -136.97461 368.97714
|
|
7445.0000 -140.01801 -136.68874 3.32926 1.72946 -137.23773 351.57217
|
|
7450.0000 -139.27731 -136.71843 2.55888 1.76827 -136.67652 386.85603
|
|
7455.0000 -139.35919 -136.44161 2.91758 1.78232 -136.47329 403.50367
|
|
7460.0000 -139.39941 -136.76023 2.63918 1.79898 -136.23241 420.23159
|
|
7465.0000 -139.43779 -136.58851 2.84927 1.78001 -136.50670 403.45577
|
|
7470.0000 -139.36565 -136.72947 2.63619 1.79537 -136.28458 420.91036
|
|
7475.0000 -139.48117 -136.36491 3.11626 1.77072 -136.64109 390.71862
|
|
7480.0000 -139.72456 -137.13704 2.58752 1.76035 -136.79100 384.32122
|
|
7485.0000 -140.23588 -137.29310 2.94278 1.75546 -136.86175 377.16577
|
|
7490.0000 -139.94345 -137.32647 2.61698 1.76687 -136.69680 395.66059
|
|
7495.0000 -139.53413 -137.04907 2.48506 1.72875 -137.24808 353.29008
|
|
7500.0000 -139.56491 -136.93651 2.62840 1.73510 -137.15627 356.70038
|
|
FREEZING PROCESS: loop number 31 T-loop= 347.00000000000000
|
|
main_MD> interactions number 31 at Temperature= 347.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.09643 2.83514 0.88747
|
|
force_rgl> df(natom) 0.21590 1.20865 0.05867
|
|
7505.0000 -139.53950 -136.69477 2.84472 1.75739 -136.83383 381.31909
|
|
7510.0000 -139.66600 -137.24227 2.42373 1.72318 -137.32854 347.24958
|
|
7515.0000 -139.61391 -136.60430 3.00961 1.75039 -136.93501 371.08283
|
|
7520.0000 -139.84767 -136.78506 3.06261 1.77793 -136.53673 400.08634
|
|
7525.0000 -139.82379 -137.54523 2.27856 1.73284 -137.18891 359.65333
|
|
7530.0000 -139.96832 -137.52097 2.44735 1.72563 -137.29313 349.04501
|
|
7535.0000 -139.55803 -137.25001 2.30801 1.74402 -137.02726 363.85899
|
|
7540.0000 -140.10436 -137.46581 2.63855 1.71173 -137.49415 334.89716
|
|
7545.0000 -139.70399 -137.27207 2.43192 1.73070 -137.21986 353.41765
|
|
7550.0000 -139.45827 -136.56061 2.89765 1.74069 -137.07530 362.51022
|
|
7555.0000 -139.47086 -137.20693 2.26394 1.75626 -136.85013 375.20586
|
|
7560.0000 -139.92591 -137.63915 2.28676 1.72245 -137.33916 348.07864
|
|
7565.0000 -139.95057 -137.15792 2.79265 1.72466 -137.30715 350.14477
|
|
7570.0000 -139.97437 -137.19965 2.77472 1.72824 -137.25545 351.45587
|
|
7575.0000 -139.69833 -137.03403 2.66430 1.75464 -136.87358 384.79956
|
|
7580.0000 -139.69483 -137.25963 2.43520 1.72207 -137.34461 352.17590
|
|
7585.0000 -139.77574 -137.25392 2.52182 1.72478 -137.30540 347.64309
|
|
7590.0000 -139.33863 -137.09112 2.24751 1.74726 -136.98038 368.69269
|
|
7595.0000 -139.96389 -137.48707 2.47681 1.72549 -137.29521 350.09756
|
|
7600.0000 -140.10229 -138.04467 2.05762 1.71006 -137.51839 333.08392
|
|
7605.0000 -139.91926 -137.24194 2.67732 1.70163 -137.64030 324.80251
|
|
7610.0000 -139.71255 -136.70658 3.00596 1.74334 -137.03702 366.43368
|
|
7615.0000 -140.05304 -137.36893 2.68411 1.72202 -137.34532 343.95056
|
|
7620.0000 -139.34847 -137.19192 2.15654 1.72633 -137.28300 351.68656
|
|
7625.0000 -139.91575 -137.58993 2.32582 1.70253 -137.62726 328.12851
|
|
7630.0000 -139.58285 -136.86763 2.71523 1.74894 -136.95599 375.30416
|
|
7635.0000 -139.77959 -137.42788 2.35171 1.72264 -137.33646 343.98273
|
|
7640.0000 -139.77653 -137.07600 2.70053 1.71041 -137.51328 336.00790
|
|
7645.0000 -139.72814 -137.14130 2.58683 1.73509 -137.15639 366.09753
|
|
7650.0000 -139.68487 -137.28000 2.40487 1.73896 -137.10040 360.69724
|
|
7655.0000 -139.58550 -136.85630 2.72920 1.74350 -137.03468 366.71072
|
|
7660.0000 -139.42404 -137.03058 2.39346 1.75070 -136.93061 370.25108
|
|
7665.0000 -139.59268 -137.20449 2.38819 1.73711 -137.12709 358.23483
|
|
7670.0000 -139.87993 -137.38227 2.49766 1.71897 -137.38942 349.41582
|
|
7675.0000 -140.24591 -137.45250 2.79341 1.70157 -137.64116 327.47655
|
|
7680.0000 -139.72472 -137.76373 1.96099 1.68258 -137.91578 310.09694
|
|
7685.0000 -139.99093 -138.33960 1.65133 1.68206 -137.92323 309.35316
|
|
7690.0000 -140.05693 -137.90710 2.14983 1.68265 -137.91476 309.97402
|
|
7695.0000 -140.04093 -137.33115 2.70978 1.69746 -137.70056 323.68937
|
|
7700.0000 -139.53181 -137.37309 2.15872 1.73675 -137.13237 359.28023
|
|
7705.0000 -139.91035 -137.43574 2.47461 1.70952 -137.52615 332.07838
|
|
7710.0000 -140.28685 -137.85623 2.43062 1.69649 -137.71467 322.63131
|
|
7715.0000 -140.09590 -137.81609 2.27981 1.71039 -137.51358 337.28446
|
|
7720.0000 -139.94942 -137.71314 2.23628 1.68072 -137.94271 309.49787
|
|
7725.0000 -140.01118 -137.86537 2.14581 1.69260 -137.77088 315.14718
|
|
7730.0000 -139.59819 -137.46277 2.13542 1.70377 -137.60934 330.87346
|
|
7735.0000 -139.90095 -137.58779 2.31316 1.69924 -137.67483 324.46291
|
|
7740.0000 -139.87468 -138.07315 1.80154 1.69571 -137.72586 320.51745
|
|
7745.0000 -140.09027 -137.77918 2.31109 1.69028 -137.80437 315.22106
|
|
7750.0000 -139.83201 -137.30428 2.52774 1.72116 -137.35787 343.16514
|
|
FREEZING PROCESS: loop number 32 T-loop= 322.00000000000000
|
|
main_MD> interactions number 32 at Temperature= 322.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.72084 -1.58362 0.05981
|
|
force_rgl> df(natom) -0.90352 1.65615 -1.68201
|
|
7755.0000 -140.34777 -138.40931 1.93846 1.69275 -137.76863 320.61094
|
|
7760.0000 -139.64442 -137.17084 2.47357 1.69704 -137.70666 320.83650
|
|
7765.0000 -140.33981 -137.69914 2.64067 1.72883 -137.24687 358.32920
|
|
7770.0000 -140.00647 -137.39881 2.60766 1.69372 -137.75471 317.01773
|
|
7775.0000 -140.19613 -137.75452 2.44161 1.69028 -137.80446 317.79196
|
|
7780.0000 -139.73612 -137.60674 2.12938 1.71107 -137.50368 337.43297
|
|
7785.0000 -140.41523 -138.36841 2.04683 1.68135 -137.93354 308.92280
|
|
7790.0000 -140.03675 -137.49693 2.53981 1.69167 -137.78438 317.08754
|
|
7795.0000 -139.94842 -137.66975 2.27867 1.70279 -137.62344 334.29081
|
|
7800.0000 -140.25829 -138.16822 2.09006 1.67565 -138.01598 309.42157
|
|
7805.0000 -139.69697 -137.25120 2.44577 1.68878 -137.82615 314.07475
|
|
7810.0000 -139.81485 -137.28598 2.52888 1.72581 -137.29055 348.06623
|
|
7815.0000 -140.65079 -138.30544 2.34535 1.67011 -138.09613 298.51743
|
|
7820.0000 -140.32808 -138.01511 2.31297 1.67572 -138.01503 304.30352
|
|
7825.0000 -139.86673 -137.33260 2.53413 1.70827 -137.54420 339.26423
|
|
7830.0000 -139.92210 -137.15853 2.76357 1.70960 -137.52502 337.36800
|
|
7835.0000 -139.54805 -136.43195 3.11610 1.77008 -136.65024 392.25220
|
|
7840.0000 -140.03078 -137.96238 2.06839 1.73646 -137.13661 360.03929
|
|
7845.0000 -139.95223 -137.83053 2.12170 1.68906 -137.82209 317.67248
|
|
7850.0000 -140.05437 -137.46093 2.59344 1.71483 -137.44939 338.49864
|
|
7855.0000 -139.93690 -137.61981 2.31709 1.69564 -137.72685 323.46662
|
|
7860.0000 -140.14778 -137.85870 2.28908 1.69968 -137.66845 328.66612
|
|
7865.0000 -140.10604 -137.98590 2.12014 1.69175 -137.78314 318.92886
|
|
7870.0000 -140.13823 -138.39586 1.74237 1.66266 -138.20384 291.25723
|
|
7875.0000 -139.88494 -137.80168 2.08326 1.66800 -138.12671 293.13654
|
|
7880.0000 -140.04208 -137.76450 2.27757 1.68381 -137.89805 309.82062
|
|
7885.0000 -140.52387 -138.36754 2.15633 1.68038 -137.94755 304.04683
|
|
7890.0000 -140.22337 -138.21484 2.00853 1.65823 -138.26798 285.80651
|
|
7895.0000 -140.53732 -137.73604 2.80128 1.67026 -138.09399 295.63897
|
|
7900.0000 -140.30738 -137.70495 2.60243 1.70548 -137.58455 331.56287
|
|
7905.0000 -140.20002 -137.85601 2.34401 1.69776 -137.69621 322.99330
|
|
7910.0000 -139.82066 -137.36579 2.45487 1.68910 -137.82155 318.22568
|
|
7915.0000 -139.86746 -137.83517 2.03228 1.69710 -137.70578 321.28594
|
|
7920.0000 -139.79541 -137.22904 2.56638 1.72272 -137.33519 345.13233
|
|
7925.0000 -139.90458 -137.72698 2.17760 1.70572 -137.58114 331.41569
|
|
7930.0000 -139.72462 -137.12831 2.59631 1.70072 -137.65349 329.61682
|
|
7935.0000 -139.60393 -137.69394 1.90999 1.71669 -137.42248 343.74605
|
|
7940.0000 -140.03605 -137.60534 2.43071 1.69469 -137.74059 320.89455
|
|
7945.0000 -140.26488 -138.24736 2.01752 1.67889 -137.96917 302.66331
|
|
7950.0000 -140.36421 -138.22492 2.13929 1.65722 -138.28251 284.74190
|
|
7955.0000 -140.04815 -137.66990 2.37826 1.68233 -137.91941 310.13772
|
|
7960.0000 -139.96578 -137.59837 2.36741 1.68868 -137.82753 315.51348
|
|
7965.0000 -139.77770 -137.59982 2.17788 1.70466 -137.59647 328.76521
|
|
7970.0000 -140.03522 -137.44677 2.58845 1.71275 -137.47950 336.05807
|
|
7975.0000 -140.02472 -137.56767 2.45705 1.70034 -137.65892 325.64237
|
|
7980.0000 -140.11764 -137.37700 2.74064 1.71446 -137.45473 338.62262
|
|
7985.0000 -140.24356 -137.99272 2.25085 1.69949 -137.67127 321.89853
|
|
7990.0000 -140.12417 -137.89628 2.22789 1.68135 -137.93351 306.75449
|
|
7995.0000 -140.05099 -137.60170 2.44929 1.68699 -137.85194 311.29943
|
|
8000.0000 -140.03898 -137.99437 2.04461 1.67770 -137.98641 304.31653
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 10 [min], 1.0680743 [s].
|
|
main_MD> Deallocating global variables
|